(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C65H97N11O14 — CID 146221626

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 146221626) has the molecular formula C65H97N11O14 and a molecular weight of 1256.55 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 146221626
• Molecular Formula: C65H97N11O14
• Molecular Weight: 1256.55 g/mol
• Exact Mass: 1255.72
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[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)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)c2ccc(N)cc2)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C65H97N11O14/c1-14-40(8)55(50(88-12)35-51(77)76-33-19-23-49(76)56(89-13)41(9)57(78)71-48(63(84)85)34-42-20-16-15-17-21-42)74(10)62(83)53(38(4)5)73-61(82)54(39(6)7)75(11)65(87)90-36-43-24-30-46(31-25-43)69-59(80)47(22-18-32-68-64(67)86)70-60(81)52(37(2)3)72-58(79)44-26-28-45(66)29-27-44/h15-17,20-21,24-31,37-41,47-50,52-56H,14,18-19,22-23,32-36,66H2,1-13H3,(H,69,80)(H,70,81)(H,71,78)(H,72,79)(H,73,82)(H,84,85)(H3,67,68,86)/t40?,41-,47+,48+,49+,50-,52?,53+,54+,55+,56-/m1/s1
• InChIKey: SDHXIZYFFJOQFK-XVFPOPGUSA-N
• XLogP: 5.06
• TPSA: 352.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1256.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 146221626) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[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)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)c2ccc(N)cc2)C(C)C)cc1)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is SDHXIZYFFJOQFK-XVFPOPGUSA-N. The full InChI is InChI=1S/C65H97N11O14/c1-14-40(8)55(50(88-12)35-51(77)76-33-19-23-49(76)56(89-13)41(9)57(78)71-48(63(84)85)34-42-20-16-15-17-21-42)74(10)62(83)53(38(4)5)73-61(82)54(39(6)7)75(11)65(87)90-36-43-24-30-46(31-25-43)69-59(80)47(22-18-32-68-64(67)86)70-60(81)52(37(2)3)72-58(79)44-26-28-45(66)29-27-44/h15-17,20-21,24-31,37-41,47-50,52-56H,14,18-19,22-23,32-36,66H2,1-13H3,(H,69,80)(H,70,81)(H,71,78)(H,72,79)(H,73,82)(H,84,85)(H3,67,68,86)/t40?,41-,47+,48+,49+,50-,52?,53+,54+,55+,56-/m1/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1256.55 g/mol, XLogP of 5.06, 34 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[2-[(4-aminobenzoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 146221626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).