(7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide

C45H55N11O7 — CID 24774356

IUPAC(7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide
SMILESNC(=O)[C@@H]1CCCCNC(=O)c2ccccc2C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIInChI=1S/C45H55N11O7/c46-38(57)33-18-8-9-21-49-39(58)30-15-4-5-16-31(30)44(63)56-23-11-20-37(56)43(62)55-35(24-27-12-2-1-3-13-27)41(60)53-34(19-10-22-50-45(47)48)40(59)54-36(42(61)52-33)25-28-26-51-32-17-7-6-14-29(28)32/h1-7,12-17,26,33-37,51H,8-11,18-25H2,(H2,46,57)(H,49,58)(H,52,61)(H,53,60)(H,54,59)(H,55,62)(H4,47,48,50)/t33-,34-,35+,36-,37-/m0/s1
InChIKeyCLUDKTYPSAGGGT-GJOOVXBSSA-N
MW862.00 g/mol
LogP0.65
Rot. Bonds9

About (7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide

(7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide (PubChem CID 24774356) has the molecular formula C45H55N11O7 and a molecular weight of 862.00 g/mol. Its IUPAC name is (7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide.

Molecular Properties

Compound Name(7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide
PubChem CID24774356
Molecular FormulaC45H55N11O7
Molecular Weight862.00 g/mol
Exact Mass861.43
IUPAC Name(7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide
SMILESNC(=O)[C@@H]1CCCCNC(=O)c2ccccc2C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIInChI=1S/C45H55N11O7/c46-38(57)33-18-8-9-21-49-39(58)30-15-4-5-16-31(30)44(63)56-23-11-20-37(56)43(62)55-35(24-27-12-2-1-3-13-27)41(60)53-34(19-10-22-50-45(47)48)40(59)54-36(42(61)52-33)25-28-26-51-32-17-7-6-14-29(28)32/h1-7,12-17,26,33-37,51H,8-11,18-25H2,(H2,46,57)(H,49,58)(H,52,61)(H,53,60)(H,54,59)(H,55,62)(H4,47,48,50)/t33-,34-,35+,36-,37-/m0/s1
InChIKeyCLUDKTYPSAGGGT-GJOOVXBSSA-N
XLogP0.65
TPSA289.09 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.00
LogP ≤ 50.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

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 (7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide?
The IUPAC name of (7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide (CID 24774356) is (7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide.
What is the SMILES notation for (7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide?
The canonical SMILES for (7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide is NC(=O)[C@@H]1CCCCNC(=O)c2ccccc2C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.
What is the InChIKey of (7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide?
The InChIKey is CLUDKTYPSAGGGT-GJOOVXBSSA-N. The full InChI is InChI=1S/C45H55N11O7/c46-38(57)33-18-8-9-21-49-39(58)30-15-4-5-16-31(30)44(63)56-23-11-20-37(56)43(62)55-35(24-27-12-2-1-3-13-27)41(60)53-34(19-10-22-50-45(47)48)40(59)54-36(42(61)52-33)25-28-26-51-32-17-7-6-14-29(28)32/h1-7,12-17,26,33-37,51H,8-11,18-25H2,(H2,46,57)(H,49,58)(H,52,61)(H,53,60)(H,54,59)(H,55,62)(H4,47,48,50)/t33-,34-,35+,36-,37-/m0/s1.
What are the key properties of (7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide?
(7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide has a molecular weight of 862.00 g/mol, XLogP of 0.65, 9 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide is sourced from PubChem (CID 24774356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).