(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide

C32H50N10O6S — CID 155523803

IUPAC(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C32H50N10O6S/c1-18(2)17-24(41-29(47)23(13-14-26(34)44)40-28(46)22(38-19(3)43)10-6-7-15-33)30(48)39-21(11-8-16-37-32(35)36)27(45)31-42-20-9-4-5-12-25(20)49-31/h4-5,9,12,18,21-24H,6-8,10-11,13-17,33H2,1-3H3,(H2,34,44)(H,38,43)(H,39,48)(H,40,46)(H,41,47)(H4,35,36,37)/t21-,22-,23-,24-/m0/s1
InChIKeyWQISNVQCRKRHME-ZJZGAYNASA-N
MW702.88 g/mol
LogP-0.07
Rot. Bonds22

About (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide (PubChem CID 155523803) has the molecular formula C32H50N10O6S and a molecular weight of 702.88 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
PubChem CID155523803
Molecular FormulaC32H50N10O6S
Molecular Weight702.88 g/mol
Exact Mass702.36
IUPAC Name(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C32H50N10O6S/c1-18(2)17-24(41-29(47)23(13-14-26(34)44)40-28(46)22(38-19(3)43)10-6-7-15-33)30(48)39-21(11-8-16-37-32(35)36)27(45)31-42-20-9-4-5-12-25(20)49-31/h4-5,9,12,18,21-24H,6-8,10-11,13-17,33H2,1-3H3,(H2,34,44)(H,38,43)(H,39,48)(H,40,46)(H,41,47)(H4,35,36,37)/t21-,22-,23-,24-/m0/s1
InChIKeyWQISNVQCRKRHME-ZJZGAYNASA-N
XLogP-0.07
TPSA279.87 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 5-0.07
H-Bond Donors ≤ 58
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 (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide (CID 155523803) is (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
The InChIKey is WQISNVQCRKRHME-ZJZGAYNASA-N. The full InChI is InChI=1S/C32H50N10O6S/c1-18(2)17-24(41-29(47)23(13-14-26(34)44)40-28(46)22(38-19(3)43)10-6-7-15-33)30(48)39-21(11-8-16-37-32(35)36)27(45)31-42-20-9-4-5-12-25(20)49-31/h4-5,9,12,18,21-24H,6-8,10-11,13-17,33H2,1-3H3,(H2,34,44)(H,38,43)(H,39,48)(H,40,46)(H,41,47)(H4,35,36,37)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide has a molecular weight of 702.88 g/mol, XLogP of -0.07, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 155523803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).