[(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium

C75H113N15O15+4 — CID 158631203

IUPAC[(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium
SMILESCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](CC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](CC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](CC(=O)[C@H](CCC[NH3+])NC(=O)C(CCC(N)=O)CC(=O)[C@@H](N)CCC(N)=O)Cc1ccccc1)Cc1c[nH]c2ccccc12)Cc1ccccc1
InChIInChI=1S/C75H109N15O15/c1-45(91)56(27-31-70(84)100)86-71(101)49(25-29-68(82)98)40-63(93)58(20-10-32-76)88-73(103)51(37-47-16-6-3-7-17-47)42-65(95)60(22-12-34-78)90-75(105)52(38-53-44-85-57-19-9-8-18-54(53)57)43-66(96)61(23-13-35-79)89-74(104)50(36-46-14-4-2-5-15-46)41-64(94)59(21-11-33-77)87-72(102)48(24-28-67(81)97)39-62(92)55(80)26-30-69(83)99/h2-9,14-19,44,48-52,55-56,58-61,85H,10-13,20-43,76-80H2,1H3,(H2,81,97)(H2,82,98)(H2,83,99)(H2,84,100)(H,86,101)(H,87,102)(H,88,103)(H,89,104)(H,90,105)/p+4/t48?,49-,50-,51-,52-,55+,56+,58+,59+,60+,61+/m1/s1
InChIKeyHZFGCDMSVXSUQS-ZUJOFWBISA-R
MW1464.82 g/mol
LogP-2.44
Rot. Bonds56

About [(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium

[(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium (PubChem CID 158631203) has the molecular formula C75H113N15O15+4 and a molecular weight of 1464.82 g/mol. Its IUPAC name is [(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium.

Molecular Properties

Compound Name[(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium
PubChem CID158631203
Molecular FormulaC75H113N15O15+4
Molecular Weight1464.82 g/mol
Exact Mass1463.85
IUPAC Name[(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium
SMILESCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](CC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](CC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](CC(=O)[C@H](CCC[NH3+])NC(=O)C(CCC(N)=O)CC(=O)[C@@H](N)CCC(N)=O)Cc1ccccc1)Cc1c[nH]c2ccccc12)Cc1ccccc1
InChIInChI=1S/C75H109N15O15/c1-45(91)56(27-31-70(84)100)86-71(101)49(25-29-68(82)98)40-63(93)58(20-10-32-76)88-73(103)51(37-47-16-6-3-7-17-47)42-65(95)60(22-12-34-78)90-75(105)52(38-53-44-85-57-19-9-8-18-54(53)57)43-66(96)61(23-13-35-79)89-74(104)50(36-46-14-4-2-5-15-46)41-64(94)59(21-11-33-77)87-72(102)48(24-28-67(81)97)39-62(92)55(80)26-30-69(83)99/h2-9,14-19,44,48-52,55-56,58-61,85H,10-13,20-43,76-80H2,1H3,(H2,81,97)(H2,82,98)(H2,83,99)(H2,84,100)(H,86,101)(H,87,102)(H,88,103)(H,89,104)(H,90,105)/p+4/t48?,49-,50-,51-,52-,55+,56+,58+,59+,60+,61+/m1/s1
InChIKeyHZFGCDMSVXSUQS-ZUJOFWBISA-R
XLogP-2.44
TPSA572.65 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds56
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001464.82
LogP ≤ 5-2.44
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Analyze [(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide
CID 118460951
5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide
CID 58572133
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 22705181
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18483819
4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478242
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 19944537
2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18479398
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 19943512
2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 19947361
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19944708
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 18482305
tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate
CID 163859241

Frequently Asked Questions

What is the IUPAC name of [(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium?
The IUPAC name of [(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium (CID 158631203) is [(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium.
What is the SMILES notation for [(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium?
The canonical SMILES for [(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium is CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](CC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](CC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](CC(=O)[C@H](CCC[NH3+])NC(=O)C(CCC(N)=O)CC(=O)[C@@H](N)CCC(N)=O)Cc1ccccc1)Cc1c[nH]c2ccccc12)Cc1ccccc1.
What is the InChIKey of [(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium?
The InChIKey is HZFGCDMSVXSUQS-ZUJOFWBISA-R. The full InChI is InChI=1S/C75H109N15O15/c1-45(91)56(27-31-70(84)100)86-71(101)49(25-29-68(82)98)40-63(93)58(20-10-32-76)88-73(103)51(37-47-16-6-3-7-17-47)42-65(95)60(22-12-34-78)90-75(105)52(38-53-44-85-57-19-9-8-18-54(53)57)43-66(96)61(23-13-35-79)89-74(104)50(36-46-14-4-2-5-15-46)41-64(94)59(21-11-33-77)87-72(102)48(24-28-67(81)97)39-62(92)55(80)26-30-69(83)99/h2-9,14-19,44,48-52,55-56,58-61,85H,10-13,20-43,76-80H2,1H3,(H2,81,97)(H2,82,98)(H2,83,99)(H2,84,100)(H,86,101)(H,87,102)(H,88,103)(H,89,104)(H,90,105)/p+4/t48?,49-,50-,51-,52-,55+,56+,58+,59+,60+,61+/m1/s1.
What are the key properties of [(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium?
[(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium has a molecular weight of 1464.82 g/mol, XLogP of -2.44, 56 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium is sourced from PubChem (CID 158631203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).