(1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione

C62H83N9O6 — CID 163130915

IUPAC(1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione
SMILESCCN[C@H]1C=C2C=CC[C@@H]3[C@@H]2[C@H]2C=C[C@H]3CCC[C@](C)(CC3=CNC(N)C=C3)Cc3cccc4c3C(=O)[C@]3(O[C@@]3(C/C=C(\C)C[C@]3(C5=CCNC6=C5CC[C@H](NC)N6)CCCN/C(=N\C)N3)C4=O)C(=O)O[C@H](CCCO)[C@@H]21
InChIInChI=1S/C62H83N9O6/c1-6-66-47-32-40-12-7-15-42-39-14-9-26-59(3,34-38-18-22-49(63)69-36-38)35-41-13-8-16-45-52(41)55(74)62(57(75)76-48(17-10-31-72)53(47)44(20-19-39)51(40)42)61(77-62,54(45)73)28-24-37(2)33-60(27-11-29-68-58(65-5)71-60)46-25-30-67-56-43(46)21-23-50(64-4)70-56/h7-8,12-13,16,18-20,22,24-25,32,36,39,42,44,47-51,53,64,66-67,69-70,72H,6,9-11,14-15,17,21,23,26-31,33-35,63H2,1-5H3,(H2,65,68,71)/b37-24+/t39-,42+,44-,47+,48-,49?,50-,51-,53+,59-,60+,61+,62+/m1/s1
InChIKeyGCPAXUZRUXGOOE-LVVAFRPBSA-N
MW1050.40 g/mol
LogP6.33
Rot. Bonds13

About (1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione

(1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione (PubChem CID 163130915) has the molecular formula C62H83N9O6 and a molecular weight of 1050.40 g/mol. Its IUPAC name is (1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione.

Molecular Properties

Compound Name(1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione
PubChem CID163130915
Molecular FormulaC62H83N9O6
Molecular Weight1050.40 g/mol
Exact Mass1049.65
IUPAC Name(1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione
SMILESCCN[C@H]1C=C2C=CC[C@@H]3[C@@H]2[C@H]2C=C[C@H]3CCC[C@](C)(CC3=CNC(N)C=C3)Cc3cccc4c3C(=O)[C@]3(O[C@@]3(C/C=C(\C)C[C@]3(C5=CCNC6=C5CC[C@H](NC)N6)CCCN/C(=N\C)N3)C4=O)C(=O)O[C@H](CCCO)[C@@H]21
InChIInChI=1S/C62H83N9O6/c1-6-66-47-32-40-12-7-15-42-39-14-9-26-59(3,34-38-18-22-49(63)69-36-38)35-41-13-8-16-45-52(41)55(74)62(57(75)76-48(17-10-31-72)53(47)44(20-19-39)51(40)42)61(77-62,54(45)73)28-24-37(2)33-60(27-11-29-68-58(65-5)71-60)46-25-30-67-56-43(46)21-23-50(64-4)70-56/h7-8,12-13,16,18-20,22,24-25,32,36,39,42,44,47-51,53,64,66-67,69-70,72H,6,9-11,14-15,17,21,23,26-31,33-35,63H2,1-5H3,(H2,65,68,71)/b37-24+/t39-,42+,44-,47+,48-,49?,50-,51-,53+,59-,60+,61+,62+/m1/s1
InChIKeyGCPAXUZRUXGOOE-LVVAFRPBSA-N
XLogP6.33
TPSA215.79 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001050.40
LogP ≤ 56.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione with MolForge

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Related Compounds

(1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione
CID 163123956
1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine
CID 163181743
6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione
CID 163140351
(1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione
CID 163179137
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[3-methyl-4-[4-[2-(methylaminomethylamino)-4-pyridinyl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162871204
17-[(6-amino-3-pyridinyl)methyl]-30-(ethylamino)-25-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-4-(3-hydroxypropyl)-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione
CID 162797329
(1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione
CID 163010551
[1-[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] 7a-[3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162794733
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162791723
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[3-[1-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-[(N'-methylcarbamimidoyl)amino]methyl]cyclopentyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163138547
[(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163145920
[(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-5-(2-aminopiperidin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163172968

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione?
The IUPAC name of (1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione (CID 163130915) is (1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione.
What is the SMILES notation for (1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione?
The canonical SMILES for (1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione is CCN[C@H]1C=C2C=CC[C@@H]3[C@@H]2[C@H]2C=C[C@H]3CCC[C@](C)(CC3=CNC(N)C=C3)Cc3cccc4c3C(=O)[C@]3(O[C@@]3(C/C=C(\C)C[C@]3(C5=CCNC6=C5CC[C@H](NC)N6)CCCN/C(=N\C)N3)C4=O)C(=O)O[C@H](CCCO)[C@@H]21.
What is the InChIKey of (1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione?
The InChIKey is GCPAXUZRUXGOOE-LVVAFRPBSA-N. The full InChI is InChI=1S/C62H83N9O6/c1-6-66-47-32-40-12-7-15-42-39-14-9-26-59(3,34-38-18-22-49(63)69-36-38)35-41-13-8-16-45-52(41)55(74)62(57(75)76-48(17-10-31-72)53(47)44(20-19-39)51(40)42)61(77-62,54(45)73)28-24-37(2)33-60(27-11-29-68-58(65-5)71-60)46-25-30-67-56-43(46)21-23-50(64-4)70-56/h7-8,12-13,16,18-20,22,24-25,32,36,39,42,44,47-51,53,64,66-67,69-70,72H,6,9-11,14-15,17,21,23,26-31,33-35,63H2,1-5H3,(H2,65,68,71)/b37-24+/t39-,42+,44-,47+,48-,49?,50-,51-,53+,59-,60+,61+,62+/m1/s1.
What are the key properties of (1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione?
(1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione has a molecular weight of 1050.40 g/mol, XLogP of 6.33, 13 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione is sourced from PubChem (CID 163130915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).