(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid

C58H90N8O12 — CID 139546809

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 139546809) has the molecular formula C58H90N8O12 and a molecular weight of 1091.40 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 139546809
• Molecular Formula: C58H90N8O12
• Molecular Weight: 1091.40 g/mol
• Exact Mass: 1090.67
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCNC(=O)C(CCC(N)=O)NC(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C58H90N8O12/c1-12-38(6)52(46(77-11)34-49(69)66-32-22-27-45(66)39(7)40(8)53(70)61-44(57(74)75)33-41-23-16-13-17-24-41)65(10)56(73)50(36(2)3)63-55(72)51(37(4)5)64(9)48(68)28-20-15-21-31-60-54(71)43(29-30-47(59)67)62-58(76)78-35-42-25-18-14-19-26-42/h13-14,16-19,23-26,36-40,43-46,50-52H,12,15,20-22,27-35H2,1-11H3,(H2,59,67)(H,60,71)(H,61,70)(H,62,76)(H,63,72)(H,74,75)/t38-,39+,40+,43?,44-,45-,46+,50-,51-,52-/m0/s1
• InChIKey: YIAWFLAHEGBDHM-KTNJOVJDSA-N
• XLogP: 5.20
• TPSA: 276.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1091.40
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 139546809) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCNC(=O)C(CCC(N)=O)NC(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is YIAWFLAHEGBDHM-KTNJOVJDSA-N. The full InChI is InChI=1S/C58H90N8O12/c1-12-38(6)52(46(77-11)34-49(69)66-32-22-27-45(66)39(7)40(8)53(70)61-44(57(74)75)33-41-23-16-13-17-24-41)65(10)56(73)50(36(2)3)63-55(72)51(37(4)5)64(9)48(68)28-20-15-21-31-60-54(71)43(29-30-47(59)67)62-58(76)78-35-42-25-18-14-19-26-42/h13-14,16-19,23-26,36-40,43-46,50-52H,12,15,20-22,27-35H2,1-11H3,(H2,59,67)(H,60,71)(H,61,70)(H,62,76)(H,63,72)(H,74,75)/t38-,39+,40+,43?,44-,45-,46+,50-,51-,52-/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1091.40 g/mol, XLogP of 5.20, 33 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 139546809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).