(4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C39H62N10O11 — CID 157071317

IUPAC(4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](CCC(=O)O)N1CCC(NC(=O)[C@H](CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CCCCN=C(N)N)[C@@H](C)O)C1=O)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C39H62N10O11/c1-20(2)17-29(36(58)45-21(3)33(41)55)48-37(59)30(12-13-32(53)54)49-16-14-27(38(49)60)46-34(56)25(22(4)50)19-31(52)28(18-23-8-10-24(51)11-9-23)47-35(57)26(40)7-5-6-15-44-39(42)43/h8-11,20-22,25-30,50-51H,5-7,12-19,40H2,1-4H3,(H2,41,55)(H,45,58)(H,46,56)(H,47,57)(H,48,59)(H,53,54)(H4,42,43,44)/t21-,22-,25-,26-,27?,28-,29-,30-/m1/s1
InChIKeyACLSUXYHJFPYNS-MEWKUTJYSA-N
MW846.98 g/mol
LogP-2.38
Rot. Bonds26

About (4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 157071317) has the molecular formula C39H62N10O11 and a molecular weight of 846.98 g/mol. Its IUPAC name is (4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID157071317
Molecular FormulaC39H62N10O11
Molecular Weight846.98 g/mol
Exact Mass846.46
IUPAC Name(4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](CCC(=O)O)N1CCC(NC(=O)[C@H](CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CCCCN=C(N)N)[C@@H](C)O)C1=O)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C39H62N10O11/c1-20(2)17-29(36(58)45-21(3)33(41)55)48-37(59)30(12-13-32(53)54)49-16-14-27(38(49)60)46-34(56)25(22(4)50)19-31(52)28(18-23-8-10-24(51)11-9-23)47-35(57)26(40)7-5-6-15-44-39(42)43/h8-11,20-22,25-30,50-51H,5-7,12-19,40H2,1-4H3,(H2,41,55)(H,45,58)(H,46,56)(H,47,57)(H,48,59)(H,53,54)(H4,42,43,44)/t21-,22-,25-,26-,27?,28-,29-,30-/m1/s1
InChIKeyACLSUXYHJFPYNS-MEWKUTJYSA-N
XLogP-2.38
TPSA365.05 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.98
LogP ≤ 5-2.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[(4S)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88562706
(4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid
CID 67478137
(4R)-4-[[(2R)-2-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoyl]amino]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88562634
(4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid
CID 67476541
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 175746564
2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid
CID 22651290
(4R)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(3R)-1-[(2R)-1-amino-1-oxopropan-2-yl]-5-oxopyrrolidin-3-yl]amino]-5-oxopentanoic acid
CID 67478149
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 175907431
(3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 22869863
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102081522
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 134827520
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 16717776

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 157071317) is (4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@@H](NC(=O)[C@@H](CCC(=O)O)N1CCC(NC(=O)[C@H](CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CCCCN=C(N)N)[C@@H](C)O)C1=O)C(=O)N[C@H](C)C(N)=O.
What is the InChIKey of (4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is ACLSUXYHJFPYNS-MEWKUTJYSA-N. The full InChI is InChI=1S/C39H62N10O11/c1-20(2)17-29(36(58)45-21(3)33(41)55)48-37(59)30(12-13-32(53)54)49-16-14-27(38(49)60)46-34(56)25(22(4)50)19-31(52)28(18-23-8-10-24(51)11-9-23)47-35(57)26(40)7-5-6-15-44-39(42)43/h8-11,20-22,25-30,50-51H,5-7,12-19,40H2,1-4H3,(H2,41,55)(H,45,58)(H,46,56)(H,47,57)(H,48,59)(H,53,54)(H4,42,43,44)/t21-,22-,25-,26-,27?,28-,29-,30-/m1/s1.
What are the key properties of (4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 846.98 g/mol, XLogP of -2.38, 26 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[[(2R,5R)-5-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 157071317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).