(4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide

C62H100N22O14S2 — CID 25088989

IUPAC(4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C62H100N22O14S2/c1-34(51(89)79-42(22-14-26-71-61(67)68)54(92)78-40(50(66)88)20-10-12-24-63)75-58(96)45-32-99-100-33-46(59(97)76-35(2)52(90)80-43(23-15-27-72-62(69)70)55(93)81-41(56(94)82-45)21-11-13-25-64)83-60(98)49(36(3)85)84-57(95)44(29-38-18-8-5-9-19-38)77-48(87)31-73-47(86)30-74-53(91)39(65)28-37-16-6-4-7-17-37/h4-9,16-19,34-36,39-46,49,85H,10-15,20-33,63-65H2,1-3H3,(H2,66,88)(H,73,86)(H,74,91)(H,75,96)(H,76,97)(H,77,87)(H,78,92)(H,79,89)(H,80,90)(H,81,93)(H,82,94)(H,83,98)(H,84,95)(H4,67,68,71)(H4,69,70,72)/t34-,35-,36+,39-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1
InChIKeyYCXQOGDEHMJXPM-JOEKKRFNSA-N
MW1441.76 g/mol
LogP-7.45
Rot. Bonds38

About (4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide

(4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide (PubChem CID 25088989) has the molecular formula C62H100N22O14S2 and a molecular weight of 1441.76 g/mol. Its IUPAC name is (4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide.

Molecular Properties

Compound Name(4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
PubChem CID25088989
Molecular FormulaC62H100N22O14S2
Molecular Weight1441.76 g/mol
Exact Mass1440.72
IUPAC Name(4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C62H100N22O14S2/c1-34(51(89)79-42(22-14-26-71-61(67)68)54(92)78-40(50(66)88)20-10-12-24-63)75-58(96)45-32-99-100-33-46(59(97)76-35(2)52(90)80-43(23-15-27-72-62(69)70)55(93)81-41(56(94)82-45)21-11-13-25-64)83-60(98)49(36(3)85)84-57(95)44(29-38-18-8-5-9-19-38)77-48(87)31-73-47(86)30-74-53(91)39(65)28-37-16-6-4-7-17-37/h4-9,16-19,34-36,39-46,49,85H,10-15,20-33,63-65H2,1-3H3,(H2,66,88)(H,73,86)(H,74,91)(H,75,96)(H,76,97)(H,77,87)(H,78,92)(H,79,89)(H,80,90)(H,81,93)(H,82,94)(H,83,98)(H,84,95)(H4,67,68,71)(H4,69,70,72)/t34-,35-,36+,39-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1
InChIKeyYCXQOGDEHMJXPM-JOEKKRFNSA-N
XLogP-7.45
TPSA619.38 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.76
LogP ≤ 5-7.45
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?
The IUPAC name of (4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide (CID 25088989) is (4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide.
What is the SMILES notation for (4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?
The canonical SMILES for (4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide is C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?
The InChIKey is YCXQOGDEHMJXPM-JOEKKRFNSA-N. The full InChI is InChI=1S/C62H100N22O14S2/c1-34(51(89)79-42(22-14-26-71-61(67)68)54(92)78-40(50(66)88)20-10-12-24-63)75-58(96)45-32-99-100-33-46(59(97)76-35(2)52(90)80-43(23-15-27-72-62(69)70)55(93)81-41(56(94)82-45)21-11-13-25-64)83-60(98)49(36(3)85)84-57(95)44(29-38-18-8-5-9-19-38)77-48(87)31-73-47(86)30-74-53(91)39(65)28-37-16-6-4-7-17-37/h4-9,16-19,34-36,39-46,49,85H,10-15,20-33,63-65H2,1-3H3,(H2,66,88)(H,73,86)(H,74,91)(H,75,96)(H,76,97)(H,77,87)(H,78,92)(H,79,89)(H,80,90)(H,81,93)(H,82,94)(H,83,98)(H,84,95)(H4,67,68,71)(H4,69,70,72)/t34-,35-,36+,39-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1.
What are the key properties of (4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?
(4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide has a molecular weight of 1441.76 g/mol, XLogP of -7.45, 38 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10S,13S,16R)-7-(4-aminobutyl)-16-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-13-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide is sourced from PubChem (CID 25088989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).