(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid

C29H41BrClN7O8 — CID 145163666

IUPAC(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid
SMILESC=C(CBr)C(=O)NCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C(=O)N(C)[C@@H](C)C(=O)O)c(Cl)c1
InChIInChI=1S/C29H41BrClN7O8/c1-17(15-30)25(41)33-12-6-4-5-9-23(39)35-16-24(40)37-22(8-7-13-34-29(32)46)26(42)36-19-10-11-20(21(31)14-19)27(43)38(3)18(2)28(44)45/h10-11,14,18,22H,1,4-9,12-13,15-16H2,2-3H3,(H,33,41)(H,35,39)(H,36,42)(H,37,40)(H,44,45)(H3,32,34,46)/t18-,22?/m0/s1
InChIKeyJASYBUVESKZFAH-HXBUSHRASA-N
MW731.04 g/mol
LogP1.50
Rot. Bonds20

About (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid

(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid (PubChem CID 145163666) has the molecular formula C29H41BrClN7O8 and a molecular weight of 731.04 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid
PubChem CID145163666
Molecular FormulaC29H41BrClN7O8
Molecular Weight731.04 g/mol
Exact Mass729.19
IUPAC Name(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid
SMILESC=C(CBr)C(=O)NCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C(=O)N(C)[C@@H](C)C(=O)O)c(Cl)c1
InChIInChI=1S/C29H41BrClN7O8/c1-17(15-30)25(41)33-12-6-4-5-9-23(39)35-16-24(40)37-22(8-7-13-34-29(32)46)26(42)36-19-10-11-20(21(31)14-19)27(43)38(3)18(2)28(44)45/h10-11,14,18,22H,1,4-9,12-13,15-16H2,2-3H3,(H,33,41)(H,35,39)(H,36,42)(H,37,40)(H,44,45)(H3,32,34,46)/t18-,22?/m0/s1
InChIKeyJASYBUVESKZFAH-HXBUSHRASA-N
XLogP1.50
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.04
LogP ≤ 51.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid (CID 145163666) is (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid is C=C(CBr)C(=O)NCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C(=O)N(C)[C@@H](C)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid?
The InChIKey is JASYBUVESKZFAH-HXBUSHRASA-N. The full InChI is InChI=1S/C29H41BrClN7O8/c1-17(15-30)25(41)33-12-6-4-5-9-23(39)35-16-24(40)37-22(8-7-13-34-29(32)46)26(42)36-19-10-11-20(21(31)14-19)27(43)38(3)18(2)28(44)45/h10-11,14,18,22H,1,4-9,12-13,15-16H2,2-3H3,(H,33,41)(H,35,39)(H,36,42)(H,37,40)(H,44,45)(H3,32,34,46)/t18-,22?/m0/s1.
What are the key properties of (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid?
(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid has a molecular weight of 731.04 g/mol, XLogP of 1.50, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 145163666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).