(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide

C42H59N13O6S — CID 155449808

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide
SMILESCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C42H59N13O6S/c1-26(2)17-18-33(38(59)51-31(14-9-19-48-41(43)44)36(57)40-54-30-13-7-8-16-35(30)62-40)52-39(60)34(53-37(58)32(50-27(3)56)15-10-20-49-42(45)46)21-29-22-47-24-55(29)25-61-23-28-11-5-4-6-12-28/h4-8,11-13,16,22,24,26,31-34H,9-10,14-15,17-21,23,25H2,1-3H3,(H,50,56)(H,51,59)(H,52,60)(H,53,58)(H4,43,44,48)(H4,45,46,49)/t31-,32+,33-,34-/m0/s1
InChIKeyPDLNZUXDHVGBTG-HWFRFQLBSA-N
MW874.09 g/mol
LogP1.60
Rot. Bonds26

About (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide

(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide (PubChem CID 155449808) has the molecular formula C42H59N13O6S and a molecular weight of 874.09 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide
PubChem CID155449808
Molecular FormulaC42H59N13O6S
Molecular Weight874.09 g/mol
Exact Mass873.44
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide
SMILESCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C42H59N13O6S/c1-26(2)17-18-33(38(59)51-31(14-9-19-48-41(43)44)36(57)40-54-30-13-7-8-16-35(30)62-40)52-39(60)34(53-37(58)32(50-27(3)56)15-10-20-49-42(45)46)21-29-22-47-24-55(29)25-61-23-28-11-5-4-6-12-28/h4-8,11-13,16,22,24,26,31-34H,9-10,14-15,17-21,23,25H2,1-3H3,(H,50,56)(H,51,59)(H,52,60)(H,53,58)(H4,43,44,48)(H4,45,46,49)/t31-,32+,33-,34-/m0/s1
InChIKeyPDLNZUXDHVGBTG-HWFRFQLBSA-N
XLogP1.60
TPSA302.21 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.09
LogP ≤ 51.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide (CID 155449808) is (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide is CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide?
The InChIKey is PDLNZUXDHVGBTG-HWFRFQLBSA-N. The full InChI is InChI=1S/C42H59N13O6S/c1-26(2)17-18-33(38(59)51-31(14-9-19-48-41(43)44)36(57)40-54-30-13-7-8-16-35(30)62-40)52-39(60)34(53-37(58)32(50-27(3)56)15-10-20-49-42(45)46)21-29-22-47-24-55(29)25-61-23-28-11-5-4-6-12-28/h4-8,11-13,16,22,24,26,31-34H,9-10,14-15,17-21,23,25H2,1-3H3,(H,50,56)(H,51,59)(H,52,60)(H,53,58)(H4,43,44,48)(H4,45,46,49)/t31-,32+,33-,34-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide?
(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide has a molecular weight of 874.09 g/mol, XLogP of 1.60, 26 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-methylhexanamide is sourced from PubChem (CID 155449808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).