(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C29H47N11O11 — CID 136783437

IUPAC(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESCCCCC(CC)c1cc(=O)[nH]c(NC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)n1
InChIInChI=1S/C29H47N11O11/c1-3-5-7-15(4-2)17-10-20(42)39-28(38-17)40-29(51)34-13-22(44)35-16(8-6-9-32-27(30)31)24(47)33-12-21(43)36-18(11-23(45)46)25(48)37-19(14-41)26(49)50/h10,15-16,18-19,41H,3-9,11-14H2,1-2H3,(H,33,47)(H,35,44)(H,36,43)(H,37,48)(H,45,46)(H,49,50)(H4,30,31,32)(H3,34,38,39,40,42,51)/t15?,16-,18-,19-/m0/s1
InChIKeyRPXKOGJVAKOJFW-PVRLSMEHSA-N
MW725.76 g/mol
LogP-3.25
Rot. Bonds23

About (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 136783437) has the molecular formula C29H47N11O11 and a molecular weight of 725.76 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID136783437
Molecular FormulaC29H47N11O11
Molecular Weight725.76 g/mol
Exact Mass725.35
IUPAC Name(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESCCCCC(CC)c1cc(=O)[nH]c(NC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)n1
InChIInChI=1S/C29H47N11O11/c1-3-5-7-15(4-2)17-10-20(42)39-28(38-17)40-29(51)34-13-22(44)35-16(8-6-9-32-27(30)31)24(47)33-12-21(43)36-18(11-23(45)46)25(48)37-19(14-41)26(49)50/h10,15-16,18-19,41H,3-9,11-14H2,1-2H3,(H,33,47)(H,35,44)(H,36,43)(H,37,48)(H,45,46)(H,49,50)(H4,30,31,32)(H3,34,38,39,40,42,51)/t15?,16-,18-,19-/m0/s1
InChIKeyRPXKOGJVAKOJFW-PVRLSMEHSA-N
XLogP-3.25
TPSA362.51 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.76
LogP ≤ 5-3.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

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-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 136783437) is (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is CCCCC(CC)c1cc(=O)[nH]c(NC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)n1.
What is the InChIKey of (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is RPXKOGJVAKOJFW-PVRLSMEHSA-N. The full InChI is InChI=1S/C29H47N11O11/c1-3-5-7-15(4-2)17-10-20(42)39-28(38-17)40-29(51)34-13-22(44)35-16(8-6-9-32-27(30)31)24(47)33-12-21(43)36-18(11-23(45)46)25(48)37-19(14-41)26(49)50/h10,15-16,18-19,41H,3-9,11-14H2,1-2H3,(H,33,47)(H,35,44)(H,36,43)(H,37,48)(H,45,46)(H,49,50)(H4,30,31,32)(H3,34,38,39,40,42,51)/t15?,16-,18-,19-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 725.76 g/mol, XLogP of -3.25, 23 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 136783437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).