(4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide

C32H46N8O7 — CID 153167884

IUPAC(4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide
SMILESNCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C2C[C@]2(C(=O)N[C@@H](CCCN)C(=O)NCC(O)CN)NC1=O
InChIInChI=1S/C32H46N8O7/c33-9-1-3-24(29(45)37-16-20(41)15-35)39-31(47)32-14-22(32)21-12-18(6-8-27(21)43)17-5-7-26(42)19(11-17)13-23(36)28(44)38-25(4-2-10-34)30(46)40-32/h5-8,11-12,20,22-25,41-43H,1-4,9-10,13-16,33-36H2,(H,37,45)(H,38,44)(H,39,47)(H,40,46)/t20?,22?,23-,24-,25-,32-/m0/s1
InChIKeyWDPTYAYKIDHNHJ-YBOPCWOVSA-N
MW654.77 g/mol
LogP-2.13
Rot. Bonds12

About (4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide

(4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide (PubChem CID 153167884) has the molecular formula C32H46N8O7 and a molecular weight of 654.77 g/mol. Its IUPAC name is (4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide.

Molecular Properties

Compound Name(4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide
PubChem CID153167884
Molecular FormulaC32H46N8O7
Molecular Weight654.77 g/mol
Exact Mass654.35
IUPAC Name(4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide
SMILESNCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C2C[C@]2(C(=O)N[C@@H](CCCN)C(=O)NCC(O)CN)NC1=O
InChIInChI=1S/C32H46N8O7/c33-9-1-3-24(29(45)37-16-20(41)15-35)39-31(47)32-14-22(32)21-12-18(6-8-27(21)43)17-5-7-26(42)19(11-17)13-23(36)28(44)38-25(4-2-10-34)30(46)40-32/h5-8,11-12,20,22-25,41-43H,1-4,9-10,13-16,33-36H2,(H,37,45)(H,38,44)(H,39,47)(H,40,46)/t20?,22?,23-,24-,25-,32-/m0/s1
InChIKeyWDPTYAYKIDHNHJ-YBOPCWOVSA-N
XLogP-2.13
TPSA281.17 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 5-2.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide?
The IUPAC name of (4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide (CID 153167884) is (4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide.
What is the SMILES notation for (4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide?
The canonical SMILES for (4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide is NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C2C[C@]2(C(=O)N[C@@H](CCCN)C(=O)NCC(O)CN)NC1=O.
What is the InChIKey of (4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide?
The InChIKey is WDPTYAYKIDHNHJ-YBOPCWOVSA-N. The full InChI is InChI=1S/C32H46N8O7/c33-9-1-3-24(29(45)37-16-20(41)15-35)39-31(47)32-14-22(32)21-12-18(6-8-27(21)43)17-5-7-26(42)19(11-17)13-23(36)28(44)38-25(4-2-10-34)30(46)40-32/h5-8,11-12,20,22-25,41-43H,1-4,9-10,13-16,33-36H2,(H,37,45)(H,38,44)(H,39,47)(H,40,46)/t20?,22?,23-,24-,25-,32-/m0/s1.
What are the key properties of (4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide?
(4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide has a molecular weight of 654.77 g/mol, XLogP of -2.13, 12 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10S)-10-amino-N-[(2S)-5-amino-1-[(3-amino-2-hydroxypropyl)amino]-1-oxopentan-2-yl]-7-(3-aminopropyl)-13,20-dihydroxy-6,9-dioxo-5,8-diazatetracyclo[15.3.1.112,16.02,4]docosa-1(20),12,14,16(22),17(21),18-hexaene-4-carboxamide is sourced from PubChem (CID 153167884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).