2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide

C75H101N15O10 — CID 155510501

IUPAC2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide
SMILESNCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](N)CCCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC1=O
InChIInChI=1S/C75H101N15O10/c76-37-13-8-25-58-69(94)83-59(26-9-14-38-77)70(95)88-62(44-48-29-33-54(34-30-48)51-18-2-1-3-19-51)68(93)82-41-17-12-24-57(80)67(92)87-63(45-49-31-35-52-20-4-6-22-55(52)42-49)73(98)85-61(28-11-16-40-79)72(97)90-65(47-66(81)91)75(100)86-60(27-10-15-39-78)71(96)89-64(74(99)84-58)46-50-32-36-53-21-5-7-23-56(53)43-50/h1-7,18-23,29-36,42-43,57-65H,8-17,24-28,37-41,44-47,76-80H2,(H2,81,91)(H,82,93)(H,83,94)(H,84,99)(H,85,98)(H,86,100)(H,87,92)(H,88,95)(H,89,96)(H,90,97)/t57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
InChIKeySBZWXSZENLOXNY-KCHQDLPESA-N
MW1372.73 g/mol
LogP2.59
Rot. Bonds25

About 2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide

2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide (PubChem CID 155510501) has the molecular formula C75H101N15O10 and a molecular weight of 1372.73 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide
PubChem CID155510501
Molecular FormulaC75H101N15O10
Molecular Weight1372.73 g/mol
Exact Mass1371.79
IUPAC Name2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide
SMILESNCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](N)CCCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC1=O
InChIInChI=1S/C75H101N15O10/c76-37-13-8-25-58-69(94)83-59(26-9-14-38-77)70(95)88-62(44-48-29-33-54(34-30-48)51-18-2-1-3-19-51)68(93)82-41-17-12-24-57(80)67(92)87-63(45-49-31-35-52-20-4-6-22-55(52)42-49)73(98)85-61(28-11-16-40-79)72(97)90-65(47-66(81)91)75(100)86-60(27-10-15-39-78)71(96)89-64(74(99)84-58)46-50-32-36-53-21-5-7-23-56(53)43-50/h1-7,18-23,29-36,42-43,57-65H,8-17,24-28,37-41,44-47,76-80H2,(H2,81,91)(H,82,93)(H,83,94)(H,84,99)(H,85,98)(H,86,100)(H,87,92)(H,88,95)(H,89,96)(H,90,97)/t57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
InChIKeySBZWXSZENLOXNY-KCHQDLPESA-N
XLogP2.59
TPSA435.09 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.73
LogP ≤ 52.59
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide 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

2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 162649332
2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine
CID 118712254
2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
CID 167311786
2-[(2S,5S,8S,11R,14S,17S,20S)-14-(4-aminobutyl)-5,8,20-tribenzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacos-2-yl]acetamide
CID 10170547
2-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]acetamide
CID 171116500
9-(4-aminobutyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
CID 155889039
2-[3-[(2R,5S,8R,14S)-5-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 11227934
2-[3-[(2S,5R,8S,14S)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10974628
2-[3-[(2S,5S,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10887101
2-[3-[(2S,5S,8R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 11039898
2-[3-[(2R,5S,8R,11R)-11-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10897898
2-[3-[(2S,5R,8R,14R)-5-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10876341

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide?
The IUPAC name of 2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide (CID 155510501) is 2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide.
What is the SMILES notation for 2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide?
The canonical SMILES for 2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide is NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](N)CCCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC1=O.
What is the InChIKey of 2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide?
The InChIKey is SBZWXSZENLOXNY-KCHQDLPESA-N. The full InChI is InChI=1S/C75H101N15O10/c76-37-13-8-25-58-69(94)83-59(26-9-14-38-77)70(95)88-62(44-48-29-33-54(34-30-48)51-18-2-1-3-19-51)68(93)82-41-17-12-24-57(80)67(92)87-63(45-49-31-35-52-20-4-6-22-55(52)42-49)73(98)85-61(28-11-16-40-79)72(97)90-65(47-66(81)91)75(100)86-60(27-10-15-39-78)71(96)89-64(74(99)84-58)46-50-32-36-53-21-5-7-23-56(53)43-50/h1-7,18-23,29-36,42-43,57-65H,8-17,24-28,37-41,44-47,76-80H2,(H2,81,91)(H,82,93)(H,83,94)(H,84,99)(H,85,98)(H,86,100)(H,87,92)(H,88,95)(H,89,96)(H,90,97)/t57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1.
What are the key properties of 2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide?
2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide has a molecular weight of 1372.73 g/mol, XLogP of 2.59, 25 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide is sourced from PubChem (CID 155510501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).