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

C52H87N15O14 — CID 5481090

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-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](CC(C)C)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(=O)NCC(C)=O
InChIInChI=1S/C52H87N15O14/c1-9-10-15-36(46(74)58-27-30(6)68)61-44(72)32(8)60-47(75)38(21-22-41(69)70)63-50(78)40(26-33-17-19-34(20-18-33)67(80)81)64-49(77)39(25-28(2)3)65-51(79)42(29(4)5)66-48(76)37(16-13-24-57-52(55)56)62-43(71)31(7)59-45(73)35(54)14-11-12-23-53/h17-20,28-29,31-32,35-40,42H,9-16,21-27,53-54H2,1-8H3,(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,71)(H,63,78)(H,64,77)(H,65,79)(H,66,76)(H,69,70)(H4,55,56,57)/t31-,32-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChIKeyCBTNOWVCBVAZRC-QYULHYBRSA-N
MW1146.36 g/mol
LogP-1.97
Rot. Bonds39

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

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid (PubChem CID 5481090) has the molecular formula C52H87N15O14 and a molecular weight of 1146.36 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid
PubChem CID5481090
Molecular FormulaC52H87N15O14
Molecular Weight1146.36 g/mol
Exact Mass1145.66
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-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](CC(C)C)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(=O)NCC(C)=O
InChIInChI=1S/C52H87N15O14/c1-9-10-15-36(46(74)58-27-30(6)68)61-44(72)32(8)60-47(75)38(21-22-41(69)70)63-50(78)40(26-33-17-19-34(20-18-33)67(80)81)64-49(77)39(25-28(2)3)65-51(79)42(29(4)5)66-48(76)37(16-13-24-57-52(55)56)62-43(71)31(7)59-45(73)35(54)14-11-12-23-53/h17-20,28-29,31-32,35-40,42H,9-16,21-27,53-54H2,1-8H3,(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,71)(H,63,78)(H,64,77)(H,65,79)(H,66,76)(H,69,70)(H4,55,56,57)/t31-,32-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChIKeyCBTNOWVCBVAZRC-QYULHYBRSA-N
XLogP-1.97
TPSA475.85 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.36
LogP ≤ 5-1.97
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid (CID 5481090) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-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](CC(C)C)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(=O)NCC(C)=O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid?
The InChIKey is CBTNOWVCBVAZRC-QYULHYBRSA-N. The full InChI is InChI=1S/C52H87N15O14/c1-9-10-15-36(46(74)58-27-30(6)68)61-44(72)32(8)60-47(75)38(21-22-41(69)70)63-50(78)40(26-33-17-19-34(20-18-33)67(80)81)64-49(77)39(25-28(2)3)65-51(79)42(29(4)5)66-48(76)37(16-13-24-57-52(55)56)62-43(71)31(7)59-45(73)35(54)14-11-12-23-53/h17-20,28-29,31-32,35-40,42H,9-16,21-27,53-54H2,1-8H3,(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,71)(H,63,78)(H,64,77)(H,65,79)(H,66,76)(H,69,70)(H4,55,56,57)/t31-,32-,35-,36-,37-,38-,39-,40-,42-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid has a molecular weight of 1146.36 g/mol, XLogP of -1.97, 39 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 5481090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).