(2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid

C50H73N9O12 — CID 137496071

IUPAC(2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N1C(=O)[C@@H](N(C)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc2)C1(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C50H73N9O12/c1-28(2)36(26-30(5)41(62)56-35(46(67)68)23-24-37(60)61)57(10)44(65)39(49(6,7)8)59-45(66)40(50(59,9)32-16-13-12-14-17-32)58(11)48(70)71-27-31-19-21-33(22-20-31)54-42(63)34(18-15-25-53-47(52)69)55-43(64)38(51)29(3)4/h12-14,16-17,19-22,26,28-29,34-36,38-40H,15,18,23-25,27,51H2,1-11H3,(H,54,63)(H,55,64)(H,56,62)(H,60,61)(H,67,68)(H3,52,53,69)/b30-26+/t34-,35+,36+,38-,39+,40+,50?/m0/s1
InChIKeyVBCBTXHLFRSCQS-IIXSBZEDSA-N
MW992.18 g/mol
LogP3.51
Rot. Bonds24

About (2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid

(2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid (PubChem CID 137496071) has the molecular formula C50H73N9O12 and a molecular weight of 992.18 g/mol. Its IUPAC name is (2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
PubChem CID137496071
Molecular FormulaC50H73N9O12
Molecular Weight992.18 g/mol
Exact Mass991.54
IUPAC Name(2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N1C(=O)[C@@H](N(C)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc2)C1(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C50H73N9O12/c1-28(2)36(26-30(5)41(62)56-35(46(67)68)23-24-37(60)61)57(10)44(65)39(49(6,7)8)59-45(66)40(50(59,9)32-16-13-12-14-17-32)58(11)48(70)71-27-31-19-21-33(22-20-31)54-42(63)34(18-15-25-53-47(52)69)55-43(64)38(51)29(3)4/h12-14,16-17,19-22,26,28-29,34-36,38-40H,15,18,23-25,27,51H2,1-11H3,(H,54,63)(H,55,64)(H,56,62)(H,60,61)(H,67,68)(H3,52,53,69)/b30-26+/t34-,35+,36+,38-,39+,40+,50?/m0/s1
InChIKeyVBCBTXHLFRSCQS-IIXSBZEDSA-N
XLogP3.51
TPSA313.20 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.18
LogP ≤ 53.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 154937806
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
CID 90070627
diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate
CID 155042842
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid
CID 175784350
3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 129195686
propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate
CID 145243994
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 118203506
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 140768857
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]methyl]carbamate
CID 137481956
CID 174100537
CID 174100537

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid (CID 137496071) is (2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N1C(=O)[C@@H](N(C)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc2)C1(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?
The InChIKey is VBCBTXHLFRSCQS-IIXSBZEDSA-N. The full InChI is InChI=1S/C50H73N9O12/c1-28(2)36(26-30(5)41(62)56-35(46(67)68)23-24-37(60)61)57(10)44(65)39(49(6,7)8)59-45(66)40(50(59,9)32-16-13-12-14-17-32)58(11)48(70)71-27-31-19-21-33(22-20-31)54-42(63)34(18-15-25-53-47(52)69)55-43(64)38(51)29(3)4/h12-14,16-17,19-22,26,28-29,34-36,38-40H,15,18,23-25,27,51H2,1-11H3,(H,54,63)(H,55,64)(H,56,62)(H,60,61)(H,67,68)(H3,52,53,69)/b30-26+/t34-,35+,36+,38-,39+,40+,50?/m0/s1.
What are the key properties of (2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?
(2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid has a molecular weight of 992.18 g/mol, XLogP of 3.51, 24 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 137496071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).