(4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid — IUPAC name, SMILES, InChIKey & properties

Name: (4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid

(4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid (PubChem CID 160699341) has the molecular formula C66H96N8O24S and a molecular weight of 1417.59 g/mol. Its IUPAC name is (4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid.

Molecular Properties

Compound Name	(4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
PubChem CID	160699341
Molecular Formula	C66H96N8O24S
Molecular Weight	1417.59 g/mol
Exact Mass	1416.63
IUPAC Name	(4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
SMILES	CCC(=O)[C@H](C)NC(=O)[C@H](CSC)CC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(C(=O)COCCCC(=O)[C@@H](Cc2ccc(C(C)=O)cc2)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CCC(=O)O)N1
InChI	InChI=1S/C66H96N8O24S/c1-7-51(77)36(4)69-63(94)42(34-99-6)29-43(76)32-68-65(96)50(27-35(2)3)74-66(97)48-18-17-47(70-48)55(81)33-98-26-8-9-52(78)49(28-38-10-12-39(13-11-38)37(5)75)73-62(93)41(15-22-57(84)85)31-53(79)45(19-24-59(88)89)71-61(92)40(14-21-56(82)83)30-54(80)46(20-25-60(90)91)72-64(95)44(67)16-23-58(86)87/h10-13,35-36,40-42,44-50,70H,7-9,14-34,67H2,1-6H3,(H,68,96)(H,69,94)(H,71,92)(H,72,95)(H,73,93)(H,74,97)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t36-,40-,41-,42-,44+,45+,46+,47?,48-,49+,50-/m0/s1
InChIKey	VKDWSGLKTHUOLC-VZNBTCEDSA-N
XLogP	0.81
TPSA	527.87 Å²
H-Bond Donors	13
H-Bond Acceptors	22
Rotatable Bonds	53
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.59
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze (4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?

The IUPAC name of (4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid (CID 160699341) is (4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid.

What is the SMILES notation for (4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?

The canonical SMILES for (4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid is CCC(=O)[C@H](C)NC(=O)[C@H](CSC)CC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(C(=O)COCCCC(=O)[C@@H](Cc2ccc(C(C)=O)cc2)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CCC(=O)O)N1.

What is the InChIKey of (4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?

The InChIKey is VKDWSGLKTHUOLC-VZNBTCEDSA-N. The full InChI is InChI=1S/C66H96N8O24S/c1-7-51(77)36(4)69-63(94)42(34-99-6)29-43(76)32-68-65(96)50(27-35(2)3)74-66(97)48-18-17-47(70-48)55(81)33-98-26-8-9-52(78)49(28-38-10-12-39(13-11-38)37(5)75)73-62(93)41(15-22-57(84)85)31-53(79)45(19-24-59(88)89)71-61(92)40(14-21-56(82)83)30-54(80)46(20-25-60(90)91)72-64(95)44(67)16-23-58(86)87/h10-13,35-36,40-42,44-50,70H,7-9,14-34,67H2,1-6H3,(H,68,96)(H,69,94)(H,71,92)(H,72,95)(H,73,93)(H,74,97)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t36-,40-,41-,42-,44+,45+,46+,47?,48-,49+,50-/m0/s1.

What are the key properties of (4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?

Where does this data come from?

All data for (4R,7S)-7-[[(2R)-1-(4-acetylphenyl)-6-[2-[(5S)-5-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-2-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid is sourced from PubChem (CID 160699341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).