(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)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide

C48H65N15O9 — CID 88944400

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)-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@@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/C48H65N15O9/c1-3-4-14-33(57-27(2)64)42(67)59-35-17-18-40(65)55-25-39(47(72)60-36(41(49)66)21-29-23-54-32-15-9-8-13-31(29)32)63-43(68)34(16-10-19-53-48(50)51)58-45(70)37(20-28-11-6-5-7-12-28)61-46(71)38(62-44(35)69)22-30-24-52-26-56-30/h5-9,11-13,15,23-24,26,33-39,54H,3-4,10,14,16-22,25H2,1-2H3,(H2,49,66)(H,52,56)(H,55,65)(H,57,64)(H,58,70)(H,59,67)(H,60,72)(H,61,71)(H,62,69)(H,63,68)(H4,50,51,53)/t33-,34-,35-,36-,37+,38-,39-/m0/s1
InChIKeyKPDWCDURFGPKLY-PDBPWWFNSA-N
MW996.14 g/mol
LogP-2.03
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)-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)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide (PubChem CID 88944400) has the molecular formula C48H65N15O9 and a molecular weight of 996.14 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)-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)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
PubChem CID88944400
Molecular FormulaC48H65N15O9
Molecular Weight996.14 g/mol
Exact Mass995.51
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)-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@@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/C48H65N15O9/c1-3-4-14-33(57-27(2)64)42(67)59-35-17-18-40(65)55-25-39(47(72)60-36(41(49)66)21-29-23-54-32-15-9-8-13-31(29)32)63-43(68)34(16-10-19-53-48(50)51)58-45(70)37(20-28-11-6-5-7-12-28)61-46(71)38(62-44(35)69)22-30-24-52-26-56-30/h5-9,11-13,15,23-24,26,33-39,54H,3-4,10,14,16-22,25H2,1-2H3,(H2,49,66)(H,52,56)(H,55,65)(H,57,64)(H,58,70)(H,59,67)(H,60,72)(H,61,71)(H,62,69)(H,63,68)(H4,50,51,53)/t33-,34-,35-,36-,37+,38-,39-/m0/s1
InChIKeyKPDWCDURFGPKLY-PDBPWWFNSA-N
XLogP-2.03
TPSA384.76 Ų
H-Bond Donors13
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.14
LogP ≤ 5-2.03
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'}

Analyze (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)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide with MolForge

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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)-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)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide (CID 88944400) 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)-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)-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)-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@@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)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
The InChIKey is KPDWCDURFGPKLY-PDBPWWFNSA-N. The full InChI is InChI=1S/C48H65N15O9/c1-3-4-14-33(57-27(2)64)42(67)59-35-17-18-40(65)55-25-39(47(72)60-36(41(49)66)21-29-23-54-32-15-9-8-13-31(29)32)63-43(68)34(16-10-19-53-48(50)51)58-45(70)37(20-28-11-6-5-7-12-28)61-46(71)38(62-44(35)69)22-30-24-52-26-56-30/h5-9,11-13,15,23-24,26,33-39,54H,3-4,10,14,16-22,25H2,1-2H3,(H2,49,66)(H,52,56)(H,55,65)(H,57,64)(H,58,70)(H,59,67)(H,60,72)(H,61,71)(H,62,69)(H,63,68)(H4,50,51,53)/t33-,34-,35-,36-,37+,38-,39-/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)-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)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide has a molecular weight of 996.14 g/mol, XLogP of -2.03, 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)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide is sourced from PubChem (CID 88944400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).