(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid

C35H58N14O18 — CID 134824615

IUPAC(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C35H58N14O18/c36-14(12-50)27(59)43-16(3-6-22(37)52)29(61)44-15(2-1-9-42-35(40)41)28(60)49-21(13-51)33(65)46-17(4-7-23(38)53)30(62)47-19(11-26(57)58)32(64)45-18(5-8-25(55)56)31(63)48-20(34(66)67)10-24(39)54/h14-21,50-51H,1-13,36H2,(H2,37,52)(H2,38,53)(H2,39,54)(H,43,59)(H,44,61)(H,45,64)(H,46,65)(H,47,62)(H,48,63)(H,49,60)(H,55,56)(H,57,58)(H,66,67)(H4,40,41,42)/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyHCYIAGMXUOCUTA-QKSWPAOXSA-N
MW962.93 g/mol
LogP-10.42
Rot. Bonds34

About (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid (PubChem CID 134824615) has the molecular formula C35H58N14O18 and a molecular weight of 962.93 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
PubChem CID134824615
Molecular FormulaC35H58N14O18
Molecular Weight962.93 g/mol
Exact Mass962.41
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C35H58N14O18/c36-14(12-50)27(59)43-16(3-6-22(37)52)29(61)44-15(2-1-9-42-35(40)41)28(60)49-21(13-51)33(65)46-17(4-7-23(38)53)30(62)47-19(11-26(57)58)32(64)45-18(5-8-25(55)56)31(63)48-20(34(66)67)10-24(39)54/h14-21,50-51H,1-13,36H2,(H2,37,52)(H2,38,53)(H2,39,54)(H,43,59)(H,44,61)(H,45,64)(H,46,65)(H,47,62)(H,48,63)(H,49,60)(H,55,56)(H,57,58)(H,66,67)(H4,40,41,42)/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyHCYIAGMXUOCUTA-QKSWPAOXSA-N
XLogP-10.42
TPSA575.75 Ų
H-Bond Donors18
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.93
LogP ≤ 5-10.42
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1017

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 (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18242968
4-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 18243008
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18478786
4-amino-5-[[4-amino-1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263278
5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18242813
5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18223811
4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 21226180
4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 22650113
4-amino-5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18220152
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 175802753
2-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252530
4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18241410

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid (CID 134824615) is (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid?
The InChIKey is HCYIAGMXUOCUTA-QKSWPAOXSA-N. The full InChI is InChI=1S/C35H58N14O18/c36-14(12-50)27(59)43-16(3-6-22(37)52)29(61)44-15(2-1-9-42-35(40)41)28(60)49-21(13-51)33(65)46-17(4-7-23(38)53)30(62)47-19(11-26(57)58)32(64)45-18(5-8-25(55)56)31(63)48-20(34(66)67)10-24(39)54/h14-21,50-51H,1-13,36H2,(H2,37,52)(H2,38,53)(H2,39,54)(H,43,59)(H,44,61)(H,45,64)(H,46,65)(H,47,62)(H,48,63)(H,49,60)(H,55,56)(H,57,58)(H,66,67)(H4,40,41,42)/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid has a molecular weight of 962.93 g/mol, XLogP of -10.42, 34 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134824615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).