(2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C33H38N6O6 — CID 10031724

IUPAC(2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3)C(=O)O
InChIInChI=1S/C33H38N6O6/c34-31(35)36-11-2-5-21(30(42)43)37-29(41)19-4-1-3-18-20-14-33(44)23-13-17-8-9-22(40)27-24(17)32(33,10-12-39(23)15-16-6-7-16)28(45-27)26(20)38-25(18)19/h1,3-4,8-9,16,21,23,28,38,40,44H,2,5-7,10-15H2,(H,37,41)(H,42,43)(H4,34,35,36)/t21-,23-,28-,32+,33-/m1/s1
InChIKeySIUVQQDAATZZEL-JLHIWGEGSA-N
MW614.70 g/mol
LogP1.81
Rot. Bonds9

About (2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10031724) has the molecular formula C33H38N6O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is (2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID10031724
Molecular FormulaC33H38N6O6
Molecular Weight614.70 g/mol
Exact Mass614.29
IUPAC Name(2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3)C(=O)O
InChIInChI=1S/C33H38N6O6/c34-31(35)36-11-2-5-21(30(42)43)37-29(41)19-4-1-3-18-20-14-33(44)23-13-17-8-9-22(40)27-24(17)32(33,10-12-39(23)15-16-6-7-16)28(45-27)26(20)38-25(18)19/h1,3-4,8-9,16,21,23,28,38,40,44H,2,5-7,10-15H2,(H,37,41)(H,42,43)(H4,34,35,36)/t21-,23-,28-,32+,33-/m1/s1
InChIKeySIUVQQDAATZZEL-JLHIWGEGSA-N
XLogP1.81
TPSA199.52 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 51.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Related Compounds

2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]guanidine
CID 23376552
N-[(1S,2S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]benzamide
CID 46877611
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268
(1S,2S,17R,25R)-7-chloro-26-(cyclopropylmethyl)-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene-2,20-diol
CID 54506972
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(1S,2S,21R,29R)-30-(cyclopropylmethyl)-22-oxa-19,30-diazanonacyclo[21.9.1.01,21.02,29.04,20.05,18.06,11.012,17.027,33]tritriaconta-4(20),5(18),6,8,10,12,14,16,23,25,27(33)-undecaene-2,24-diol
CID 54054449
(1S,2S,17R,25S)-26-(cyclopropylmethyl)-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaene-2,20-diol
CID 12071552
(1S,2S,17R,25R)-26-(cyclopropylmethyl)-7-methyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene-2,20-diol
CID 54171717
(1S,2S,10R,18R)-19-(cyclopropylmethyl)-2,13-dihydroxy-11-oxa-6,8,19-triazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraene-5,7-dione
CID 12001847
2-[(1R,2R,13S,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 6604846
2-[(1S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 100932295

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10031724) is (2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3)C(=O)O.
What is the InChIKey of (2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is SIUVQQDAATZZEL-JLHIWGEGSA-N. The full InChI is InChI=1S/C33H38N6O6/c34-31(35)36-11-2-5-21(30(42)43)37-29(41)19-4-1-3-18-20-14-33(44)23-13-17-8-9-22(40)27-24(17)32(33,10-12-39(23)15-16-6-7-16)28(45-27)26(20)38-25(18)19/h1,3-4,8-9,16,21,23,28,38,40,44H,2,5-7,10-15H2,(H,37,41)(H,42,43)(H4,34,35,36)/t21-,23-,28-,32+,33-/m1/s1.
What are the key properties of (2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 614.70 g/mol, XLogP of 1.81, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-9-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10031724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).