(4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid

C72H78N10O27 — CID 165429897

IUPAC(4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@@H](NC(=O)C(CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)OCc3ccccc3)C(C)C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C72H78N10O27/c1-35(2)59(81-61(95)45(23-25-53(83)84)75-65(99)49(31-57(91)92)79-70(104)106-33-37-13-7-5-8-14-37)67(101)77-47(29-55(87)88)63(97)73-39-19-21-43-51(27-39)108-52-28-40(20-22-44(52)72(43)42-18-12-11-17-41(42)69(103)109-72)74-64(98)48(30-56(89)90)78-68(102)60(36(3)4)82-62(96)46(24-26-54(85)86)76-66(100)50(32-58(93)94)80-71(105)107-34-38-15-9-6-10-16-38/h5-22,27-28,35-36,45-50,59-60H,23-26,29-34H2,1-4H3,(H,73,97)(H,74,98)(H,75,99)(H,76,100)(H,77,101)(H,78,102)(H,79,104)(H,80,105)(H,81,95)(H,82,96)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)/t45-,46?,47-,48-,49+,50+,59+,60+,72?/m0/s1
InChIKeyMRLMIVOGDRELQK-ACPRZUNKSA-N
MW1515.46 g/mol
LogP2.57
Rot. Bonds38

About (4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 165429897) has the molecular formula C72H78N10O27 and a molecular weight of 1515.46 g/mol. Its IUPAC name is (4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid
PubChem CID165429897
Molecular FormulaC72H78N10O27
Molecular Weight1515.46 g/mol
Exact Mass1514.50
IUPAC Name(4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@@H](NC(=O)C(CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)OCc3ccccc3)C(C)C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C72H78N10O27/c1-35(2)59(81-61(95)45(23-25-53(83)84)75-65(99)49(31-57(91)92)79-70(104)106-33-37-13-7-5-8-14-37)67(101)77-47(29-55(87)88)63(97)73-39-19-21-43-51(27-39)108-52-28-40(20-22-44(52)72(43)42-18-12-11-17-41(42)69(103)109-72)74-64(98)48(30-56(89)90)78-68(102)60(36(3)4)82-62(96)46(24-26-54(85)86)76-66(100)50(32-58(93)94)80-71(105)107-34-38-15-9-6-10-16-38/h5-22,27-28,35-36,45-50,59-60H,23-26,29-34H2,1-4H3,(H,73,97)(H,74,98)(H,75,99)(H,76,100)(H,77,101)(H,78,102)(H,79,104)(H,80,105)(H,81,95)(H,82,96)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)/t45-,46?,47-,48-,49+,50+,59+,60+,72?/m0/s1
InChIKeyMRLMIVOGDRELQK-ACPRZUNKSA-N
XLogP2.57
TPSA568.79 Ų
H-Bond Donors16
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.46
LogP ≤ 52.57
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 11855972
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-1-[[6'-(morpholine-4-carbonylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 142834349
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 146629659
(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352339
(4R)-5-[[(2R)-1-[[(2R)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352341
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10439240
4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid
CID 130217015
(4S)-6,6,6-trifluoro-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-oxohexanoic acid
CID 101403005
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate
CID 170917353
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 139266792

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid (CID 165429897) is (4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid is CC(C)[C@@H](NC(=O)C(CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)OCc3ccccc3)C(C)C)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is MRLMIVOGDRELQK-ACPRZUNKSA-N. The full InChI is InChI=1S/C72H78N10O27/c1-35(2)59(81-61(95)45(23-25-53(83)84)75-65(99)49(31-57(91)92)79-70(104)106-33-37-13-7-5-8-14-37)67(101)77-47(29-55(87)88)63(97)73-39-19-21-43-51(27-39)108-52-28-40(20-22-44(52)72(43)42-18-12-11-17-41(42)69(103)109-72)74-64(98)48(30-56(89)90)78-68(102)60(36(3)4)82-62(96)46(24-26-54(85)86)76-66(100)50(32-58(93)94)80-71(105)107-34-38-15-9-6-10-16-38/h5-22,27-28,35-36,45-50,59-60H,23-26,29-34H2,1-4H3,(H,73,97)(H,74,98)(H,75,99)(H,76,100)(H,77,101)(H,78,102)(H,79,104)(H,80,105)(H,81,95)(H,82,96)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)/t45-,46?,47-,48-,49+,50+,59+,60+,72?/m0/s1.
What are the key properties of (4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1515.46 g/mol, XLogP of 2.57, 38 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 165429897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).