methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate

C32H47N5O10S — CID 58435684

IUPACmethyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC/C=C/S(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H47N5O10S/c1-21(2)19-25(31(42)46-3)35-29(40)26-14-10-17-37(26)30(41)24(15-16-27(33)38)34-28(39)23(13-8-9-18-48(4,44)45)36-32(43)47-20-22-11-6-5-7-12-22/h5-7,9,11-12,18,21,23-26H,8,10,13-17,19-20H2,1-4H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,43)/b18-9+/t23-,24-,25-,26-/m0/s1
InChIKeyIJUIDQWNEGTWHT-IIPRVFRDSA-N
MW693.82 g/mol
LogP1.07
Rot. Bonds18

About methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 58435684) has the molecular formula C32H47N5O10S and a molecular weight of 693.82 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
PubChem CID58435684
Molecular FormulaC32H47N5O10S
Molecular Weight693.82 g/mol
Exact Mass693.30
IUPAC Namemethyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC/C=C/S(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H47N5O10S/c1-21(2)19-25(31(42)46-3)35-29(40)26-14-10-17-37(26)30(41)24(15-16-27(33)38)34-28(39)23(13-8-9-18-48(4,44)45)36-32(43)47-20-22-11-6-5-7-12-22/h5-7,9,11-12,18,21,23-26H,8,10,13-17,19-20H2,1-4H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,43)/b18-9+/t23-,24-,25-,26-/m0/s1
InChIKeyIJUIDQWNEGTWHT-IIPRVFRDSA-N
XLogP1.07
TPSA220.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.82
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate (CID 58435684) is methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC/C=C/S(C)(=O)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is IJUIDQWNEGTWHT-IIPRVFRDSA-N. The full InChI is InChI=1S/C32H47N5O10S/c1-21(2)19-25(31(42)46-3)35-29(40)26-14-10-17-37(26)30(41)24(15-16-27(33)38)34-28(39)23(13-8-9-18-48(4,44)45)36-32(43)47-20-22-11-6-5-7-12-22/h5-7,9,11-12,18,21,23-26H,8,10,13-17,19-20H2,1-4H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,43)/b18-9+/t23-,24-,25-,26-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 693.82 g/mol, XLogP of 1.07, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(E,2S)-6-methylsulfonyl-2-(phenylmethoxycarbonylamino)hex-5-enoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 58435684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).