(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

C40H44N6O8 — CID 139375139

IUPAC(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CN[C@@H](CO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN[C@@H](CO)C(=O)O)cn2)c1C
InChIInChI=1S/C40H44N6O8/c1-21-27(5-3-7-31(21)45-37(49)33-13-29(23-9-10-23)25(15-41-33)17-43-35(19-47)39(51)52)28-6-4-8-32(22(28)2)46-38(50)34-14-30(24-11-12-24)26(16-42-34)18-44-36(20-48)40(53)54/h3-8,13-16,23-24,35-36,43-44,47-48H,9-12,17-20H2,1-2H3,(H,45,49)(H,46,50)(H,51,52)(H,53,54)/t35-,36-/m0/s1
InChIKeyDWZMGIOSWBCDMO-ZPGRZCPFSA-N
MW736.83 g/mol
LogP4.09
Rot. Bonds17

About (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 139375139) has the molecular formula C40H44N6O8 and a molecular weight of 736.83 g/mol. Its IUPAC name is (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
PubChem CID139375139
Molecular FormulaC40H44N6O8
Molecular Weight736.83 g/mol
Exact Mass736.32
IUPAC Name(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CN[C@@H](CO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN[C@@H](CO)C(=O)O)cn2)c1C
InChIInChI=1S/C40H44N6O8/c1-21-27(5-3-7-31(21)45-37(49)33-13-29(23-9-10-23)25(15-41-33)17-43-35(19-47)39(51)52)28-6-4-8-32(22(28)2)46-38(50)34-14-30(24-11-12-24)26(16-42-34)18-44-36(20-48)40(53)54/h3-8,13-16,23-24,35-36,43-44,47-48H,9-12,17-20H2,1-2H3,(H,45,49)(H,46,50)(H,51,52)(H,53,54)/t35-,36-/m0/s1
InChIKeyDWZMGIOSWBCDMO-ZPGRZCPFSA-N
XLogP4.09
TPSA223.10 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.83
LogP ≤ 54.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (CID 139375139) is (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is Cc1c(NC(=O)c2cc(C3CC3)c(CN[C@@H](CO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN[C@@H](CO)C(=O)O)cn2)c1C.
What is the InChIKey of (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is DWZMGIOSWBCDMO-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H44N6O8/c1-21-27(5-3-7-31(21)45-37(49)33-13-29(23-9-10-23)25(15-41-33)17-43-35(19-47)39(51)52)28-6-4-8-32(22(28)2)46-38(50)34-14-30(24-11-12-24)26(16-42-34)18-44-36(20-48)40(53)54/h3-8,13-16,23-24,35-36,43-44,47-48H,9-12,17-20H2,1-2H3,(H,45,49)(H,46,50)(H,51,52)(H,53,54)/t35-,36-/m0/s1.
What are the key properties of (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 736.83 g/mol, XLogP of 4.09, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 139375139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).