(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid

C50H84N14O13 — CID 5481088

IUPAC(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)CC)C(C)=O
InChIInChI=1S/C50H84N14O13/c1-9-11-16-35(31(8)65)58-42(68)30(7)57-45(71)37(22-23-39(66)67)60-47(73)38(26-32-18-20-33(21-19-32)64(76)77)61-49(75)41(28(5)10-2)63-48(74)40(27(3)4)62-46(72)36(17-14-25-55-50(53)54)59-43(69)29(6)56-44(70)34(52)15-12-13-24-51/h18-21,27-30,34-38,40-41H,9-17,22-26,51-52H2,1-8H3,(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,73)(H,61,75)(H,62,72)(H,63,74)(H,66,67)(H4,53,54,55)/t28-,29-,30-,34-,35-,36-,37-,38-,40-,41-/m0/s1
InChIKeyQMONDJVUPBSDPC-FLWIQHQQSA-N
MW1089.31 g/mol
LogP-1.09
Rot. Bonds37

About (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid

(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid (PubChem CID 5481088) has the molecular formula C50H84N14O13 and a molecular weight of 1089.31 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid
PubChem CID5481088
Molecular FormulaC50H84N14O13
Molecular Weight1089.31 g/mol
Exact Mass1088.63
IUPAC Name(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)CC)C(C)=O
InChIInChI=1S/C50H84N14O13/c1-9-11-16-35(31(8)65)58-42(68)30(7)57-45(71)37(22-23-39(66)67)60-47(73)38(26-32-18-20-33(21-19-32)64(76)77)61-49(75)41(28(5)10-2)63-48(74)40(27(3)4)62-46(72)36(17-14-25-55-50(53)54)59-43(69)29(6)56-44(70)34(52)15-12-13-24-51/h18-21,27-30,34-38,40-41H,9-17,22-26,51-52H2,1-8H3,(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,73)(H,61,75)(H,62,72)(H,63,74)(H,66,67)(H4,53,54,55)/t28-,29-,30-,34-,35-,36-,37-,38-,40-,41-/m0/s1
InChIKeyQMONDJVUPBSDPC-FLWIQHQQSA-N
XLogP-1.09
TPSA446.75 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.31
LogP ≤ 5-1.09
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Bz-Ile-Glu-Gly-Arg-pNA acetate salt
CID 11979744
Ac-Arg-Phe(4-NO2)-NHEt
CID 70701975
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoic acid
CID 24881991
deamino-Nar-Phe(4-NO2)-xiThr-Chg-OMe
CID 44337909
deamino-Nar-Phe(4-NO2)-xiThr-Chg-OH
CID 44337910
Ac-C-I-P-R-G-D-(p-NO2-F)-R-C-NH2
CID 44379066
H-Ser-Leu-Ile-Gly-Arg-Phe(4-NO2)-Ile-NH2
CID 44433870
H-Ser-Leu-Ile-Gly-Arg-Phe(4-NO2)-NH2
CID 44433948
R(Pmc)-G-Y-R-G-D-(Y-OMe)-R-C-R
CID 73350181
Ac-Arg-Ala-D-Cys(1)-Arg-Phe-Phe(4-NO2)-Pen(1)-OH
CID 137637646
2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,14S)-14-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-amino-3-oxopropyl)-5-[(4-nitrophenyl)methyl]-3,6,15-trioxo-1,4,7-triazacyclopentadecane-8-carbonyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid
CID 168298004
Benzoyl-Ile-Glu-Gly-Arg-p-nitroanilide
CID 11979743

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid (CID 5481088) is (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid is CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)CC)C(C)=O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid?
The InChIKey is QMONDJVUPBSDPC-FLWIQHQQSA-N. The full InChI is InChI=1S/C50H84N14O13/c1-9-11-16-35(31(8)65)58-42(68)30(7)57-45(71)37(22-23-39(66)67)60-47(73)38(26-32-18-20-33(21-19-32)64(76)77)61-49(75)41(28(5)10-2)63-48(74)40(27(3)4)62-46(72)36(17-14-25-55-50(53)54)59-43(69)29(6)56-44(70)34(52)15-12-13-24-51/h18-21,27-30,34-38,40-41H,9-17,22-26,51-52H2,1-8H3,(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,73)(H,61,75)(H,62,72)(H,63,74)(H,66,67)(H4,53,54,55)/t28-,29-,30-,34-,35-,36-,37-,38-,40-,41-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid?
(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid has a molecular weight of 1089.31 g/mol, XLogP of -1.09, 37 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 5481088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).