(6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide

C56H74N14O9 — CID 160573287

IUPAC(6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIInChI=1S/C56H74N14O9/c1-33(71)66-43(21-12-24-64-55(60)61)51(77)68-45-29-48(74)62-22-10-9-20-42(49(57)75)67-50(76)38(26-39-32-65-41-19-8-7-18-40(39)41)28-46(72)35(17-11-23-63-54(58)59)27-47(73)44(25-34-13-3-2-4-14-34)69-53(79)56(70-52(45)78)30-36-15-5-6-16-37(36)31-56/h2-8,13-16,18-19,32,35,38,42-45,65H,9-12,17,20-31H2,1H3,(H2,57,75)(H,62,74)(H,66,71)(H,67,76)(H,68,77)(H,69,79)(H,70,78)(H4,58,59,63)(H4,60,61,64)/t35-,38-,42+,43+,44-,45+/m1/s1
InChIKeyRAUVZUHOCUGONS-SNAWOBLDSA-N
MW1087.30 g/mol
LogP-0.00
Rot. Bonds16

About (6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide

(6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide (PubChem CID 160573287) has the molecular formula C56H74N14O9 and a molecular weight of 1087.30 g/mol. Its IUPAC name is (6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide.

Molecular Properties

Compound Name(6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide
PubChem CID160573287
Molecular FormulaC56H74N14O9
Molecular Weight1087.30 g/mol
Exact Mass1086.58
IUPAC Name(6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIInChI=1S/C56H74N14O9/c1-33(71)66-43(21-12-24-64-55(60)61)51(77)68-45-29-48(74)62-22-10-9-20-42(49(57)75)67-50(76)38(26-39-32-65-41-19-8-7-18-40(39)41)28-46(72)35(17-11-23-63-54(58)59)27-47(73)44(25-34-13-3-2-4-14-34)69-53(79)56(70-52(45)78)30-36-15-5-6-16-37(36)31-56/h2-8,13-16,18-19,32,35,38,42-45,65H,9-12,17,20-31H2,1H3,(H2,57,75)(H,62,74)(H,66,71)(H,67,76)(H,68,77)(H,69,79)(H,70,78)(H4,58,59,63)(H4,60,61,64)/t35-,38-,42+,43+,44-,45+/m1/s1
InChIKeyRAUVZUHOCUGONS-SNAWOBLDSA-N
XLogP-0.00
TPSA396.42 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.30
LogP ≤ 5-0.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

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 (6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide with MolForge

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Related Compounds

(3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide
CID 159601861
(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid
CID 149146731
(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,12,16,19,22-hexaoxo-1,4,11,15-tetrazacyclotricosane-14-carboxylic acid
CID 149206102
(3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide
CID 59612199
(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-23-(naphthalen-1-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide
CID 159958901
(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 89007916
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 88590662
(3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide
CID 163816774
2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid
CID 161119025
15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 91496411
(2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide
CID 149023837
(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6,12-bis[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
CID 89008029

Frequently Asked Questions

What is the IUPAC name of (6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide?
The IUPAC name of (6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide (CID 160573287) is (6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide.
What is the SMILES notation for (6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide?
The canonical SMILES for (6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(Cc3ccccc3C2)NC1=O.
What is the InChIKey of (6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide?
The InChIKey is RAUVZUHOCUGONS-SNAWOBLDSA-N. The full InChI is InChI=1S/C56H74N14O9/c1-33(71)66-43(21-12-24-64-55(60)61)51(77)68-45-29-48(74)62-22-10-9-20-42(49(57)75)67-50(76)38(26-39-32-65-41-19-8-7-18-40(39)41)28-46(72)35(17-11-23-63-54(58)59)27-47(73)44(25-34-13-3-2-4-14-34)69-53(79)56(70-52(45)78)30-36-15-5-6-16-37(36)31-56/h2-8,13-16,18-19,32,35,38,42-45,65H,9-12,17,20-31H2,1H3,(H2,57,75)(H,62,74)(H,66,71)(H,67,76)(H,68,77)(H,69,79)(H,70,78)(H4,58,59,63)(H4,60,61,64)/t35-,38-,42+,43+,44-,45+/m1/s1.
What are the key properties of (6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide?
(6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide has a molecular weight of 1087.30 g/mol, XLogP of -0.00, 16 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide is sourced from PubChem (CID 160573287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).