2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid

C46H76N6O12 — CID 87648033

About 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid

2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid (PubChem CID 87648033) has the molecular formula C46H76N6O12 and a molecular weight of 905.14 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid
• PubChem CID: 87648033
• Molecular Formula: C46H76N6O12
• Molecular Weight: 905.14 g/mol
• Exact Mass: 904.55
• IUPAC Name: 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid
• SMILES: CC[C@H](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)OCCN(CC(=O)O)CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C46H76N6O12/c1-13-30(6)41(50(10)45(60)39(28(2)3)48-44(59)40(29(4)5)49(8)9)35(62-11)25-36(53)52-21-17-20-34(52)42(63-12)31(7)43(58)47-33(24-32-18-15-14-16-19-32)46(61)64-23-22-51(26-37(54)55)27-38(56)57/h14-16,18-19,28-31,33-35,39-42H,13,17,20-27H2,1-12H3,(H,47,58)(H,48,59)(H,54,55)(H,56,57)/t30-,31+,33-,34-,35+,39-,40-,41-,42+/m0/s1
• InChIKey: UWACBSWXTVNVJI-VRFLYQAOSA-N
• XLogP: 2.38
• TPSA: 224.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.14
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid (CID 87648033) is 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid is CC[C@H](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)OCCN(CC(=O)O)CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid?

The InChIKey is UWACBSWXTVNVJI-VRFLYQAOSA-N. The full InChI is InChI=1S/C46H76N6O12/c1-13-30(6)41(50(10)45(60)39(28(2)3)48-44(59)40(29(4)5)49(8)9)35(62-11)25-36(53)52-21-17-20-34(52)42(63-12)31(7)43(58)47-33(24-32-18-15-14-16-19-32)46(61)64-23-22-51(26-37(54)55)27-38(56)57/h14-16,18-19,28-31,33-35,39-42H,13,17,20-27H2,1-12H3,(H,47,58)(H,48,59)(H,54,55)(H,56,57)/t30-,31+,33-,34-,35+,39-,40-,41-,42+/m0/s1.

What are the key properties of 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid?

2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid has a molecular weight of 905.14 g/mol, XLogP of 2.38, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]oxyethyl]amino]acetic acid is sourced from PubChem (CID 87648033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).