(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide

C34H50N12O5S — CID 118721650

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C34H50N12O5S/c1-19(2)16-26(30(50)44-24(10-6-12-40-33(35)36)28(48)32-39-14-15-52-32)46-29(49)25(11-7-13-41-34(37)38)45-31(51)27(43-20(3)47)17-21-18-42-23-9-5-4-8-22(21)23/h4-5,8-9,14-15,18-19,24-27,42H,6-7,10-13,16-17H2,1-3H3,(H,43,47)(H,44,50)(H,45,51)(H,46,49)(H4,35,36,40)(H4,37,38,41)/t24-,25-,26-,27-/m0/s1
InChIKeyWKFXBFMYZUNDEO-FWEHEUNISA-N
MW738.92 g/mol
LogP0.16
Rot. Bonds21

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide (PubChem CID 118721650) has the molecular formula C34H50N12O5S and a molecular weight of 738.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide
PubChem CID118721650
Molecular FormulaC34H50N12O5S
Molecular Weight738.92 g/mol
Exact Mass738.37
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C34H50N12O5S/c1-19(2)16-26(30(50)44-24(10-6-12-40-33(35)36)28(48)32-39-14-15-52-32)46-29(49)25(11-7-13-41-34(37)38)45-31(51)27(43-20(3)47)17-21-18-42-23-9-5-4-8-22(21)23/h4-5,8-9,14-15,18-19,24-27,42H,6-7,10-13,16-17H2,1-3H3,(H,43,47)(H,44,50)(H,45,51)(H,46,49)(H4,35,36,40)(H4,37,38,41)/t24-,25-,26-,27-/m0/s1
InChIKeyWKFXBFMYZUNDEO-FWEHEUNISA-N
XLogP0.16
TPSA290.95 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.92
LogP ≤ 50.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide (CID 118721650) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide?
The InChIKey is WKFXBFMYZUNDEO-FWEHEUNISA-N. The full InChI is InChI=1S/C34H50N12O5S/c1-19(2)16-26(30(50)44-24(10-6-12-40-33(35)36)28(48)32-39-14-15-52-32)46-29(49)25(11-7-13-41-34(37)38)45-31(51)27(43-20(3)47)17-21-18-42-23-9-5-4-8-22(21)23/h4-5,8-9,14-15,18-19,24-27,42H,6-7,10-13,16-17H2,1-3H3,(H,43,47)(H,44,50)(H,45,51)(H,46,49)(H4,35,36,40)(H4,37,38,41)/t24-,25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide has a molecular weight of 738.92 g/mol, XLogP of 0.16, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 118721650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).