(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

C45H59N5O7 — CID 176774910

IUPAC(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)[C@@H](Cc1cccc(CCN(CCNc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)C(=O)Cc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1
InChIInChI=1S/C45H59N5O7/c51-42(26-33-7-2-6-32(21-33)24-40(44(54)55)36-11-15-47-28-36)50(18-13-30-4-1-5-31(20-30)23-39(43(52)53)35-10-14-46-27-35)19-17-49-38-9-3-8-34(22-38)25-41(45(56)57)37-12-16-48-29-37/h1-9,20-22,35-37,39-41,46-49H,10-19,23-29H2,(H,52,53)(H,54,55)(H,56,57)/t35-,36-,37-,39-,40-,41-/m0/s1
InChIKeyHTYKIPSYEJZNMA-JLFOBBTGSA-N
MW782.00 g/mol
LogP3.97
Rot. Bonds21

About (2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (PubChem CID 176774910) has the molecular formula C45H59N5O7 and a molecular weight of 782.00 g/mol. Its IUPAC name is (2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
PubChem CID176774910
Molecular FormulaC45H59N5O7
Molecular Weight782.00 g/mol
Exact Mass781.44
IUPAC Name(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)[C@@H](Cc1cccc(CCN(CCNc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)C(=O)Cc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1
InChIInChI=1S/C45H59N5O7/c51-42(26-33-7-2-6-32(21-33)24-40(44(54)55)36-11-15-47-28-36)50(18-13-30-4-1-5-31(20-30)23-39(43(52)53)35-10-14-46-27-35)19-17-49-38-9-3-8-34(22-38)25-41(45(56)57)37-12-16-48-29-37/h1-9,20-22,35-37,39-41,46-49H,10-19,23-29H2,(H,52,53)(H,54,55)(H,56,57)/t35-,36-,37-,39-,40-,41-/m0/s1
InChIKeyHTYKIPSYEJZNMA-JLFOBBTGSA-N
XLogP3.97
TPSA180.33 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.00
LogP ≤ 53.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid with MolForge

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Related Compounds

(2S)-3-[3-(2-cyclopropylethylamino)phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176760763
3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176760757
(2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 157022626
(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]acetyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774872
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
(2S)-3-[3-[2-[[2-[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]furan-2-yl]acetyl]-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl]amino]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774919
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369482
(2S)-3-[3-[(4-phenylmethoxyphenyl)carbamoylamino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 170084964
(2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775009
(2S)-2-[(4R)-azepan-4-yl]-3-[3-[2-[2-[3-[(2S)-2-[(4R)-azepan-4-yl]-2-carboxyethyl]phenoxy]ethyl-[[3-[(2S)-2-[(4R)-azepan-4-yl]-2-carboxyethyl]phenyl]methyl]amino]-2-oxoethyl]phenyl]propanoic acid
CID 176775219
(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (CID 176774910) is (2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is O=C(O)[C@@H](Cc1cccc(CCN(CCNc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)C(=O)Cc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1.
What is the InChIKey of (2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is HTYKIPSYEJZNMA-JLFOBBTGSA-N. The full InChI is InChI=1S/C45H59N5O7/c51-42(26-33-7-2-6-32(21-33)24-40(44(54)55)36-11-15-47-28-36)50(18-13-30-4-1-5-31(20-30)23-39(43(52)53)35-10-14-46-27-35)19-17-49-38-9-3-8-34(22-38)25-41(45(56)57)37-12-16-48-29-37/h1-9,20-22,35-37,39-41,46-49H,10-19,23-29H2,(H,52,53)(H,54,55)(H,56,57)/t35-,36-,37-,39-,40-,41-/m0/s1.
What are the key properties of (2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 782.00 g/mol, XLogP of 3.97, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 176774910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).