(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid

C30H41BrF2N6O9 — CID 145163663

IUPAC(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid
SMILESC=C(CBr)C(=O)OC(C)CCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1cc(F)c(C(=O)N(C)[C@@H](C)C(=O)O)cc1F
InChIInChI=1S/C30H41BrF2N6O9/c1-16(14-31)29(46)48-17(2)8-5-6-10-24(40)36-15-25(41)37-22(9-7-11-35-30(34)47)26(42)38-23-13-20(32)19(12-21(23)33)27(43)39(4)18(3)28(44)45/h12-13,17-18,22H,1,5-11,14-15H2,2-4H3,(H,36,40)(H,37,41)(H,38,42)(H,44,45)(H3,34,35,47)/t17?,18-,22?/m0/s1
InChIKeyPVQDOGCWXGRYIP-DKTYTTGXSA-N
MW747.59 g/mol
LogP1.94
Rot. Bonds20

About (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid

(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid (PubChem CID 145163663) has the molecular formula C30H41BrF2N6O9 and a molecular weight of 747.59 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid
PubChem CID145163663
Molecular FormulaC30H41BrF2N6O9
Molecular Weight747.59 g/mol
Exact Mass746.21
IUPAC Name(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid
SMILESC=C(CBr)C(=O)OC(C)CCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1cc(F)c(C(=O)N(C)[C@@H](C)C(=O)O)cc1F
InChIInChI=1S/C30H41BrF2N6O9/c1-16(14-31)29(46)48-17(2)8-5-6-10-24(40)36-15-25(41)37-22(9-7-11-35-30(34)47)26(42)38-23-13-20(32)19(12-21(23)33)27(43)39(4)18(3)28(44)45/h12-13,17-18,22H,1,5-11,14-15H2,2-4H3,(H,36,40)(H,37,41)(H,38,42)(H,44,45)(H3,34,35,47)/t17?,18-,22?/m0/s1
InChIKeyPVQDOGCWXGRYIP-DKTYTTGXSA-N
XLogP1.94
TPSA226.33 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.59
LogP ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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Related Compounds

(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
[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid
CID 167296200
[6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate
CID 145163692
[6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate
CID 145163828
[7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
CID 130295738
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
[7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate
CID 122597129
6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide
CID 139458300
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide
CID 139457883
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate
CID 139457944
[4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate
CID 144791094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid (CID 145163663) is (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid is C=C(CBr)C(=O)OC(C)CCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1cc(F)c(C(=O)N(C)[C@@H](C)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid?
The InChIKey is PVQDOGCWXGRYIP-DKTYTTGXSA-N. The full InChI is InChI=1S/C30H41BrF2N6O9/c1-16(14-31)29(46)48-17(2)8-5-6-10-24(40)36-15-25(41)37-22(9-7-11-35-30(34)47)26(42)38-23-13-20(32)19(12-21(23)33)27(43)39(4)18(3)28(44)45/h12-13,17-18,22H,1,5-11,14-15H2,2-4H3,(H,36,40)(H,37,41)(H,38,42)(H,44,45)(H3,34,35,47)/t17?,18-,22?/m0/s1.
What are the key properties of (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid?
(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid has a molecular weight of 747.59 g/mol, XLogP of 1.94, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 145163663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).