2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 123557529) has the molecular formula C61H98N12O14 and a molecular weight of 1223.52 g/mol. Its IUPAC name is 2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name	2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID	123557529
Molecular Formula	C61H98N12O14
Molecular Weight	1223.52 g/mol
Exact Mass	1222.73
IUPAC Name	2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILES	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(N)CCCCN)C(C)C)cc1
InChI	InChI=1S/C61H98N12O14/c1-12-38(6)52(47(85-10)33-48(74)73-31-19-24-46(73)53(86-11)39(7)54(76)69-45(59(81)82)32-40-20-14-13-15-21-40)71(8)49(75)34-66-58(80)51(37(4)5)72(9)61(84)87-35-41-25-27-42(28-26-41)67-56(78)44(23-18-30-65-60(64)83)68-57(79)50(36(2)3)70-55(77)43(63)22-16-17-29-62/h13-15,20-21,25-28,36-39,43-47,50-53H,12,16-19,22-24,29-35,62-63H2,1-11H3,(H,66,80)(H,67,78)(H,68,79)(H,69,76)(H,70,77)(H,81,82)(H3,64,65,83)
InChIKey	OYRHUNGEBGQMAE-UHFFFAOYSA-N
XLogP	2.60
TPSA	378.58 Å²
H-Bond Donors	10
H-Bond Acceptors	15
Rotatable Bonds	37
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.52
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze 2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 123557529) is 2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(N)CCCCN)C(C)C)cc1.

What is the InChIKey of 2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is OYRHUNGEBGQMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H98N12O14/c1-12-38(6)52(47(85-10)33-48(74)73-31-19-24-46(73)53(86-11)39(7)54(76)69-45(59(81)82)32-40-20-14-13-15-21-40)71(8)49(75)34-66-58(80)51(37(4)5)72(9)61(84)87-35-41-25-27-42(28-26-41)67-56(78)44(23-18-30-65-60(64)83)68-57(79)50(36(2)3)70-55(77)43(63)22-16-17-29-62/h13-15,20-21,25-28,36-39,43-47,50-53H,12,16-19,22-24,29-35,62-63H2,1-11H3,(H,66,80)(H,67,78)(H,68,79)(H,69,76)(H,70,77)(H,81,82)(H3,64,65,83).

What are the key properties of 2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

Where does this data come from?

All data for 2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 123557529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).