(2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide

C31H40BrN9O4S — CID 11399867

IUPAC(2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C31H40BrN9O4S/c1-18(2)25(28(44)39-23(7-5-13-37-30(33)34)26(42)29-36-14-15-46-29)41-27(43)24(16-20-6-4-12-35-17-20)40-31(45)38-19(3)21-8-10-22(32)11-9-21/h4,6,8-12,14-15,17-19,23-25H,5,7,13,16H2,1-3H3,(H,39,44)(H,41,43)(H4,33,34,37)(H2,38,40,45)/t19-,23+,24+,25?/m1/s1
InChIKeyUDBRERAFHAOQBV-PCWCUDFHSA-N
MW714.69 g/mol
LogP2.83
Rot. Bonds16

About (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide

(2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide (PubChem CID 11399867) has the molecular formula C31H40BrN9O4S and a molecular weight of 714.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide
PubChem CID11399867
Molecular FormulaC31H40BrN9O4S
Molecular Weight714.69 g/mol
Exact Mass713.21
IUPAC Name(2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C31H40BrN9O4S/c1-18(2)25(28(44)39-23(7-5-13-37-30(33)34)26(42)29-36-14-15-46-29)41-27(43)24(16-20-6-4-12-35-17-20)40-31(45)38-19(3)21-8-10-22(32)11-9-21/h4,6,8-12,14-15,17-19,23-25H,5,7,13,16H2,1-3H3,(H,39,44)(H,41,43)(H4,33,34,37)(H2,38,40,45)/t19-,23+,24+,25?/m1/s1
InChIKeyUDBRERAFHAOQBV-PCWCUDFHSA-N
XLogP2.83
TPSA206.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.69
LogP ≤ 52.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide (CID 11399867) is (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide is CC(C)C(NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide?
The InChIKey is UDBRERAFHAOQBV-PCWCUDFHSA-N. The full InChI is InChI=1S/C31H40BrN9O4S/c1-18(2)25(28(44)39-23(7-5-13-37-30(33)34)26(42)29-36-14-15-46-29)41-27(43)24(16-20-6-4-12-35-17-20)40-31(45)38-19(3)21-8-10-22(32)11-9-21/h4,6,8-12,14-15,17-19,23-25H,5,7,13,16H2,1-3H3,(H,39,44)(H,41,43)(H4,33,34,37)(H2,38,40,45)/t19-,23+,24+,25?/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide?
(2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide has a molecular weight of 714.69 g/mol, XLogP of 2.83, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-ylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 11399867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).