2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid

C48H76N10O15 — CID 59575871

IUPAC2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid
SMILESCCC(C)[C@H](NC(=O)COCCOCCNC(=O)[C@@H](N)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C48H76N10O15/c1-8-28(7)40(58-38(60)25-72-18-17-71-16-15-51-41(63)30(49)9-2)47(69)55-33(22-37(50)59)44(66)57-36-24-73-48(70)35(20-27(5)6)56-42(64)31(19-26(3)4)52-43(65)32(21-29-13-11-10-12-14-29)53-45(67)34(23-39(61)62)54-46(36)68/h10-14,26-28,30-36,40H,8-9,15-25,49H2,1-7H3,(H2,50,59)(H,51,63)(H,52,65)(H,53,67)(H,54,68)(H,55,69)(H,56,64)(H,57,66)(H,58,60)(H,61,62)/t28?,30-,31-,32-,33-,34-,35-,36-,40-/m0/s1
InChIKeyZGYDELWWFAZHMZ-MBWBTZGESA-N
MW1033.19 g/mol
LogP-2.45
Rot. Bonds27

About 2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid

2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid (PubChem CID 59575871) has the molecular formula C48H76N10O15 and a molecular weight of 1033.19 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid
PubChem CID59575871
Molecular FormulaC48H76N10O15
Molecular Weight1033.19 g/mol
Exact Mass1032.55
IUPAC Name2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid
SMILESCCC(C)[C@H](NC(=O)COCCOCCNC(=O)[C@@H](N)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C48H76N10O15/c1-8-28(7)40(58-38(60)25-72-18-17-71-16-15-51-41(63)30(49)9-2)47(69)55-33(22-37(50)59)44(66)57-36-24-73-48(70)35(20-27(5)6)56-42(64)31(19-26(3)4)52-43(65)32(21-29-13-11-10-12-14-29)53-45(67)34(23-39(61)62)54-46(36)68/h10-14,26-28,30-36,40H,8-9,15-25,49H2,1-7H3,(H2,50,59)(H,51,63)(H,52,65)(H,53,67)(H,54,68)(H,55,69)(H,56,64)(H,57,66)(H,58,60)(H,61,62)/t28?,30-,31-,32-,33-,34-,35-,36-,40-/m0/s1
InChIKeyZGYDELWWFAZHMZ-MBWBTZGESA-N
XLogP-2.45
TPSA383.97 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.19
LogP ≤ 5-2.45
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid (CID 59575871) is 2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid is CCC(C)[C@H](NC(=O)COCCOCCNC(=O)[C@@H](N)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid?
The InChIKey is ZGYDELWWFAZHMZ-MBWBTZGESA-N. The full InChI is InChI=1S/C48H76N10O15/c1-8-28(7)40(58-38(60)25-72-18-17-71-16-15-51-41(63)30(49)9-2)47(69)55-33(22-37(50)59)44(66)57-36-24-73-48(70)35(20-27(5)6)56-42(64)31(19-26(3)4)52-43(65)32(21-29-13-11-10-12-14-29)53-45(67)34(23-39(61)62)54-46(36)68/h10-14,26-28,30-36,40H,8-9,15-25,49H2,1-7H3,(H2,50,59)(H,51,63)(H,52,65)(H,53,67)(H,54,68)(H,55,69)(H,56,64)(H,57,66)(H,58,60)(H,61,62)/t28?,30-,31-,32-,33-,34-,35-,36-,40-/m0/s1.
What are the key properties of 2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid?
2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid has a molecular weight of 1033.19 g/mol, XLogP of -2.45, 27 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,9S,12S,15S)-15-[[(2S)-4-amino-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-aminobutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-9-benzyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid is sourced from PubChem (CID 59575871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).