(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

C29H43N9O6S — CID 155450786

IUPAC(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C29H43N9O6S/c1-18(40)35-23(17-39)27(44)37-21(10-5-6-12-30)25(42)38-22(16-19-8-3-2-4-9-19)26(43)36-20(11-7-13-34-29(31)32)24(41)28-33-14-15-45-28/h2-4,8-9,14-15,20-23,39H,5-7,10-13,16-17,30H2,1H3,(H,35,40)(H,36,43)(H,37,44)(H,38,42)(H4,31,32,34)/t20?,21-,22-,23-/m0/s1
InChIKeyGWIRLHLNQLEUAV-KVROEHFOSA-N
MW645.79 g/mol
LogP-1.30
Rot. Bonds20

About (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide (PubChem CID 155450786) has the molecular formula C29H43N9O6S and a molecular weight of 645.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
PubChem CID155450786
Molecular FormulaC29H43N9O6S
Molecular Weight645.79 g/mol
Exact Mass645.31
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C29H43N9O6S/c1-18(40)35-23(17-39)27(44)37-21(10-5-6-12-30)25(42)38-22(16-19-8-3-2-4-9-19)26(43)36-20(11-7-13-34-29(31)32)24(41)28-33-14-15-45-28/h2-4,8-9,14-15,20-23,39H,5-7,10-13,16-17,30H2,1H3,(H,35,40)(H,36,43)(H,37,44)(H,38,42)(H4,31,32,34)/t20?,21-,22-,23-/m0/s1
InChIKeyGWIRLHLNQLEUAV-KVROEHFOSA-N
XLogP-1.30
TPSA257.01 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.79
LogP ≤ 5-1.30
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-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide with MolForge

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Related Compounds

benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 175670496
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 14999608
(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide
CID 10865386
(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 10963578
2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 22650323
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 175737428
(2S)-2-[(2-acetamido-3-hydroxypropanoyl)amino]-6-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 155450801
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18307481
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307471
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 10053918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide (CID 155450786) is (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide is CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?
The InChIKey is GWIRLHLNQLEUAV-KVROEHFOSA-N. The full InChI is InChI=1S/C29H43N9O6S/c1-18(40)35-23(17-39)27(44)37-21(10-5-6-12-30)25(42)38-22(16-19-8-3-2-4-9-19)26(43)36-20(11-7-13-34-29(31)32)24(41)28-33-14-15-45-28/h2-4,8-9,14-15,20-23,39H,5-7,10-13,16-17,30H2,1H3,(H,35,40)(H,36,43)(H,37,44)(H,38,42)(H4,31,32,34)/t20?,21-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide has a molecular weight of 645.79 g/mol, XLogP of -1.30, 20 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-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide is sourced from PubChem (CID 155450786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).