(7S,10R,13S,16S,19S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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

C49H57N11O7 — CID 24774519

IUPAC(7S,10R,13S,16S,19S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIInChI=1S/C49H57N11O7/c50-42(61)37-17-7-8-22-53-43(62)34-14-3-4-15-35(34)48(67)60-24-10-19-41(60)47(66)59-39(26-29-20-21-30-11-1-2-12-31(30)25-29)45(64)57-38(18-9-23-54-49(51)52)44(63)58-40(46(65)56-37)27-32-28-55-36-16-6-5-13-33(32)36/h1-6,11-16,20-21,25,28,37-41,55H,7-10,17-19,22-24,26-27H2,(H2,50,61)(H,53,62)(H,56,65)(H,57,64)(H,58,63)(H,59,66)(H4,51,52,54)/t37-,38-,39+,40-,41-/m0/s1
InChIKeyVWRQHODLDKRSNP-LIZQXKDQSA-N
MW912.06 g/mol
LogP1.80
Rot. Bonds9

About (7S,10R,13S,16S,19S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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 24774519) has the molecular formula C49H57N11O7 and a molecular weight of 912.06 g/mol. Its IUPAC name is (7S,10R,13S,16S,19S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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 CID24774519
Molecular FormulaC49H57N11O7
Molecular Weight912.06 g/mol
Exact Mass911.44
IUPAC Name(7S,10R,13S,16S,19S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIInChI=1S/C49H57N11O7/c50-42(61)37-17-7-8-22-53-43(62)34-14-3-4-15-35(34)48(67)60-24-10-19-41(60)47(66)59-39(26-29-20-21-30-11-1-2-12-31(30)25-29)45(64)57-38(18-9-23-54-49(51)52)44(63)58-40(46(65)56-37)27-32-28-55-36-16-6-5-13-33(32)36/h1-6,11-16,20-21,25,28,37-41,55H,7-10,17-19,22-24,26-27H2,(H2,50,61)(H,53,62)(H,56,65)(H,57,64)(H,58,63)(H,59,66)(H4,51,52,54)/t37-,38-,39+,40-,41-/m0/s1
InChIKeyVWRQHODLDKRSNP-LIZQXKDQSA-N
XLogP1.80
TPSA289.09 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.06
LogP ≤ 51.80
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)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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 24774519) is (7S,10R,13S,16S,19S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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](Cc2ccc3ccccc3c2)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)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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 VWRQHODLDKRSNP-LIZQXKDQSA-N. The full InChI is InChI=1S/C49H57N11O7/c50-42(61)37-17-7-8-22-53-43(62)34-14-3-4-15-35(34)48(67)60-24-10-19-41(60)47(66)59-39(26-29-20-21-30-11-1-2-12-31(30)25-29)45(64)57-38(18-9-23-54-49(51)52)44(63)58-40(46(65)56-37)27-32-28-55-36-16-6-5-13-33(32)36/h1-6,11-16,20-21,25,28,37-41,55H,7-10,17-19,22-24,26-27H2,(H2,50,61)(H,53,62)(H,56,65)(H,57,64)(H,58,63)(H,59,66)(H4,51,52,54)/t37-,38-,39+,40-,41-/m0/s1.
What are the key properties of (7S,10R,13S,16S,19S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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 912.06 g/mol, XLogP of 1.80, 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)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-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 24774519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).