(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

C48H70N14O9 — CID 134557637

IUPAC(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
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCCC(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](CCCN)NC1=O
InChIInChI=1S/C48H70N14O9/c1-3-4-15-33(56-28(2)63)42(66)59-36-19-20-40(64)53-24-21-37(46(70)61-38(41(50)65)26-30-27-55-32-16-9-8-14-31(30)32)60-43(67)35(18-11-23-54-48(51)52)58-47(71)39(25-29-12-6-5-7-13-29)62-44(68)34(17-10-22-49)57-45(36)69/h5-9,12-14,16,27,33-39,55H,3-4,10-11,15,17-26,49H2,1-2H3,(H2,50,65)(H,53,64)(H,56,63)(H,57,69)(H,58,71)(H,59,66)(H,60,67)(H,61,70)(H,62,68)(H4,51,52,54)/t33-,34-,35-,36-,37?,38-,39+/m0/s1
InChIKeyQQVWMYDNTPWWPW-DWLTUMBUSA-N
MW987.18 g/mol
LogP-1.87
Rot. Bonds20

About (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

(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 (PubChem CID 134557637) has the molecular formula C48H70N14O9 and a molecular weight of 987.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134557637
Molecular FormulaC48H70N14O9
Molecular Weight987.18 g/mol
Exact Mass986.55
IUPAC Name(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
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCCC(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](CCCN)NC1=O
InChIInChI=1S/C48H70N14O9/c1-3-4-15-33(56-28(2)63)42(66)59-36-19-20-40(64)53-24-21-37(46(70)61-38(41(50)65)26-30-27-55-32-16-9-8-14-31(30)32)60-43(67)35(18-11-23-54-48(51)52)58-47(71)39(25-29-12-6-5-7-13-29)62-44(68)34(17-10-22-49)57-45(36)69/h5-9,12-14,16,27,33-39,55H,3-4,10-11,15,17-26,49H2,1-2H3,(H2,50,65)(H,53,64)(H,56,63)(H,57,69)(H,58,71)(H,59,66)(H,60,67)(H,61,70)(H,62,68)(H4,51,52,54)/t33-,34-,35-,36-,37?,38-,39+/m0/s1
InChIKeyQQVWMYDNTPWWPW-DWLTUMBUSA-N
XLogP-1.87
TPSA382.10 Ų
H-Bond Donors13
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.18
LogP ≤ 5-1.87
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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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,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
(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
trans-(2S,8S)-18-[(2-acetamidoacetyl)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 139519511
(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
(3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide
CID 165049109
(2S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(4-aminobutyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 126763493
(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid
CID 88590644
(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
CID 11355198
(2S,8S,11S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
CID 126763268

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCCC(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](CCCN)NC1=O.
What is the InChIKey of (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?
The InChIKey is QQVWMYDNTPWWPW-DWLTUMBUSA-N. The full InChI is InChI=1S/C48H70N14O9/c1-3-4-15-33(56-28(2)63)42(66)59-36-19-20-40(64)53-24-21-37(46(70)61-38(41(50)65)26-30-27-55-32-16-9-8-14-31(30)32)60-43(67)35(18-11-23-54-48(51)52)58-47(71)39(25-29-12-6-5-7-13-29)62-44(68)34(17-10-22-49)57-45(36)69/h5-9,12-14,16,27,33-39,55H,3-4,10-11,15,17-26,49H2,1-2H3,(H2,50,65)(H,53,64)(H,56,63)(H,57,69)(H,58,71)(H,59,66)(H,60,67)(H,61,70)(H,62,68)(H4,51,52,54)/t33-,34-,35-,36-,37?,38-,39+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 987.18 g/mol, XLogP of -1.87, 20 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134557637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).