(3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

C47H68N12O9 — CID 72706220

IUPAC(3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1)[C@@H](C)CC
InChIInChI=1S/C47H68N12O9/c1-5-28(3)26-54-42(64)35(13-9-21-52-46(48)49)57-44(66)37(25-40(62)63)58-45(67)41(29(4)6-2)59-43(65)36(14-10-22-53-47(50)51)56-38(60)23-30-15-18-33(19-16-30)55-39(61)27-68-34-20-17-31-11-7-8-12-32(31)24-34/h7-8,11-12,15-20,24,28-29,35-37,41H,5-6,9-10,13-14,21-23,25-27H2,1-4H3,(H,54,64)(H,55,61)(H,56,60)(H,57,66)(H,58,67)(H,59,65)(H,62,63)(H4,48,49,52)(H4,50,51,53)/t28-,29-,35-,36-,37-,41-/m0/s1
InChIKeyZXZWYPCMIRGCQC-IUHXENIJSA-N
MW945.14 g/mol
LogP1.13
Rot. Bonds29

About (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 72706220) has the molecular formula C47H68N12O9 and a molecular weight of 945.14 g/mol. Its IUPAC name is (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID72706220
Molecular FormulaC47H68N12O9
Molecular Weight945.14 g/mol
Exact Mass944.52
IUPAC Name(3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1)[C@@H](C)CC
InChIInChI=1S/C47H68N12O9/c1-5-28(3)26-54-42(64)35(13-9-21-52-46(48)49)57-44(66)37(25-40(62)63)58-45(67)41(29(4)6-2)59-43(65)36(14-10-22-53-47(50)51)56-38(60)23-30-15-18-33(19-16-30)55-39(61)27-68-34-20-17-31-11-7-8-12-32(31)24-34/h7-8,11-12,15-20,24,28-29,35-37,41H,5-6,9-10,13-14,21-23,25-27H2,1-4H3,(H,54,64)(H,55,61)(H,56,60)(H,57,66)(H,58,67)(H,59,65)(H,62,63)(H4,48,49,52)(H4,50,51,53)/t28-,29-,35-,36-,37-,41-/m0/s1
InChIKeyZXZWYPCMIRGCQC-IUHXENIJSA-N
XLogP1.13
TPSA349.93 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.14
LogP ≤ 51.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

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 (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 134825384
(3S)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid
CID 161312460
(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-4-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 72706282
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 124587468
(2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 45486345
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoic acid
CID 175897562
(2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 58560099
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide
CID 54435355
3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid
CID 21147094
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18748715
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18488318
4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid
CID 134354515

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 72706220) is (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1)[C@@H](C)CC.
What is the InChIKey of (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is ZXZWYPCMIRGCQC-IUHXENIJSA-N. The full InChI is InChI=1S/C47H68N12O9/c1-5-28(3)26-54-42(64)35(13-9-21-52-46(48)49)57-44(66)37(25-40(62)63)58-45(67)41(29(4)6-2)59-43(65)36(14-10-22-53-47(50)51)56-38(60)23-30-15-18-33(19-16-30)55-39(61)27-68-34-20-17-31-11-7-8-12-32(31)24-34/h7-8,11-12,15-20,24,28-29,35-37,41H,5-6,9-10,13-14,21-23,25-27H2,1-4H3,(H,54,64)(H,55,61)(H,56,60)(H,57,66)(H,58,67)(H,59,65)(H,62,63)(H4,48,49,52)(H4,50,51,53)/t28-,29-,35-,36-,37-,41-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 945.14 g/mol, XLogP of 1.13, 29 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-methylbutyl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 72706220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).