(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide

C49H67N15O9 — CID 53236611

IUPAC(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NC(C)[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C49H67N15O9/c1-4-5-15-34(58-28(3)65)43(68)60-36-18-19-40(66)57-27(2)41(48(73)61-37(42(50)67)22-30-24-55-33-16-10-9-14-32(30)33)64-45(70)35(17-11-20-54-49(51)52)59-46(71)38(21-29-12-7-6-8-13-29)62-47(72)39(63-44(36)69)23-31-25-53-26-56-31/h6-10,12-14,16,24-27,34-39,41,55H,4-5,11,15,17-23H2,1-3H3,(H2,50,67)(H,53,56)(H,57,66)(H,58,65)(H,59,71)(H,60,68)(H,61,73)(H,62,72)(H,63,69)(H,64,70)(H4,51,52,54)/t27?,34-,35-,36-,37-,38+,39-,41-/m0/s1
InChIKeyHPAZHIORNCTNTF-SSPJZJIQSA-N
MW1010.17 g/mol
LogP-1.64
Rot. Bonds19

About (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide

(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide (PubChem CID 53236611) has the molecular formula C49H67N15O9 and a molecular weight of 1010.17 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
PubChem CID53236611
Molecular FormulaC49H67N15O9
Molecular Weight1010.17 g/mol
Exact Mass1009.52
IUPAC Name(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NC(C)[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C49H67N15O9/c1-4-5-15-34(58-28(3)65)43(68)60-36-18-19-40(66)57-27(2)41(48(73)61-37(42(50)67)22-30-24-55-33-16-10-9-14-32(30)33)64-45(70)35(17-11-20-54-49(51)52)59-46(71)38(21-29-12-7-6-8-13-29)62-47(72)39(63-44(36)69)23-31-25-53-26-56-31/h6-10,12-14,16,24-27,34-39,41,55H,4-5,11,15,17-23H2,1-3H3,(H2,50,67)(H,53,56)(H,57,66)(H,58,65)(H,59,71)(H,60,68)(H,61,73)(H,62,72)(H,63,69)(H,64,70)(H4,51,52,54)/t27?,34-,35-,36-,37-,38+,39-,41-/m0/s1
InChIKeyHPAZHIORNCTNTF-SSPJZJIQSA-N
XLogP-1.64
TPSA384.76 Ų
H-Bond Donors13
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.17
LogP ≤ 5-1.64
H-Bond Donors ≤ 513
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'}

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Related Compounds

(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 134557695
(3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
CID 53237729
(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,18,23-hexaoxo-1,4,7,10,14,19-hexazacyclotricosane-11-carboxamide
CID 88878679
(2S,5R,8S,11S,22S)-22-(2-acetamidohexanoylamino)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,18,23-hexaoxo-1,4,7,10,14,19-hexazacyclotricosane-11-carboxamide
CID 163919230
(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 147872386
(2S,5R,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 139519571
(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 134557627
(2S,5R,8S,11S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,16,20-pentaoxo-1,4,7,10,15-pentazacycloicosane-11-carboxamide
CID 134557708
(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 134557637
(2S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 135208062
(3S,6S,9R,12R,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 131632146
22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
CID 75306879

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
The IUPAC name of (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide (CID 53236611) is (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide.
What is the SMILES notation for (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
The canonical SMILES for (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NC(C)[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
The InChIKey is HPAZHIORNCTNTF-SSPJZJIQSA-N. The full InChI is InChI=1S/C49H67N15O9/c1-4-5-15-34(58-28(3)65)43(68)60-36-18-19-40(66)57-27(2)41(48(73)61-37(42(50)67)22-30-24-55-33-16-10-9-14-32(30)33)64-45(70)35(17-11-20-54-49(51)52)59-46(71)38(21-29-12-7-6-8-13-29)62-47(72)39(63-44(36)69)23-31-25-53-26-56-31/h6-10,12-14,16,24-27,34-39,41,55H,4-5,11,15,17-23H2,1-3H3,(H2,50,67)(H,53,56)(H,57,66)(H,58,65)(H,59,71)(H,60,68)(H,61,73)(H,62,72)(H,63,69)(H,64,70)(H4,51,52,54)/t27?,34-,35-,36-,37-,38+,39-,41-/m0/s1.
What are the key properties of (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide has a molecular weight of 1010.17 g/mol, XLogP of -1.64, 19 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide is sourced from PubChem (CID 53236611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).