(4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C40H55N9O12 — CID 175927708

IUPAC(4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C40H55N9O12/c1-6-20(3)33(38(58)47-30(40(60)61)14-23-17-42-26-11-9-8-10-25(23)26)49-39(59)34(21(4)7-2)48-37(57)29(16-32(53)54)46-35(55)27(12-13-31(51)52)45-36(56)28(44-22(5)50)15-24-18-41-19-43-24/h8-11,17-21,27-30,33-34,42H,6-7,12-16H2,1-5H3,(H,41,43)(H,44,50)(H,45,56)(H,46,55)(H,47,58)(H,48,57)(H,49,59)(H,51,52)(H,53,54)(H,60,61)/t20-,21-,27-,28+,29-,30-,33-,34-/m0/s1
InChIKeyIWRADNZZTJIIQA-OZWQOJCISA-N
MW853.93 g/mol
LogP0.12
Rot. Bonds25

About (4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175927708) has the molecular formula C40H55N9O12 and a molecular weight of 853.93 g/mol. Its IUPAC name is (4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID175927708
Molecular FormulaC40H55N9O12
Molecular Weight853.93 g/mol
Exact Mass853.40
IUPAC Name(4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C40H55N9O12/c1-6-20(3)33(38(58)47-30(40(60)61)14-23-17-42-26-11-9-8-10-25(23)26)49-39(59)34(21(4)7-2)48-37(57)29(16-32(53)54)46-35(55)27(12-13-31(51)52)45-36(56)28(44-22(5)50)15-24-18-41-19-43-24/h8-11,17-21,27-30,33-34,42H,6-7,12-16H2,1-5H3,(H,41,43)(H,44,50)(H,45,56)(H,46,55)(H,47,58)(H,48,57)(H,49,59)(H,51,52)(H,53,54)(H,60,61)/t20-,21-,27-,28+,29-,30-,33-,34-/m0/s1
InChIKeyIWRADNZZTJIIQA-OZWQOJCISA-N
XLogP0.12
TPSA330.97 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.93
LogP ≤ 50.12
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Analyze (4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 56671554
4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 19074157
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 56661220
4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 19945749
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 18496341
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236501
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19945438
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18295351
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18298384
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18258422
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18494178
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18301240

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 175927708) is (4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC.
What is the InChIKey of (4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is IWRADNZZTJIIQA-OZWQOJCISA-N. The full InChI is InChI=1S/C40H55N9O12/c1-6-20(3)33(38(58)47-30(40(60)61)14-23-17-42-26-11-9-8-10-25(23)26)49-39(59)34(21(4)7-2)48-37(57)29(16-32(53)54)46-35(55)27(12-13-31(51)52)45-36(56)28(44-22(5)50)15-24-18-41-19-43-24/h8-11,17-21,27-30,33-34,42H,6-7,12-16H2,1-5H3,(H,41,43)(H,44,50)(H,45,56)(H,46,55)(H,47,58)(H,48,57)(H,49,59)(H,51,52)(H,53,54)(H,60,61)/t20-,21-,27-,28+,29-,30-,33-,34-/m0/s1.
What are the key properties of (4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 853.93 g/mol, XLogP of 0.12, 25 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175927708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).