2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C30H49N7O7 — CID 88984802

IUPAC2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)C[C@@H](N)C(=O)NOCc1ccc(CNC(=O)CN2CCN(CC=O)CCN(CC=O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C30H49N7O7/c1-24(2)19-27(31)30(43)33-44-23-26-5-3-25(4-6-26)20-32-28(40)21-36-11-9-34(15-17-38)7-8-35(16-18-39)10-12-37(14-13-36)22-29(41)42/h3-6,17-18,24,27H,7-16,19-23,31H2,1-2H3,(H,32,40)(H,33,43)(H,41,42)/t27-/m1/s1
InChIKeyGBIGPLFSAKNQSE-HHHXNRCGSA-N
MW619.76 g/mol
LogP-1.07
Rot. Bonds16

About 2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 88984802) has the molecular formula C30H49N7O7 and a molecular weight of 619.76 g/mol. Its IUPAC name is 2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID88984802
Molecular FormulaC30H49N7O7
Molecular Weight619.76 g/mol
Exact Mass619.37
IUPAC Name2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)C[C@@H](N)C(=O)NOCc1ccc(CNC(=O)CN2CCN(CC=O)CCN(CC=O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C30H49N7O7/c1-24(2)19-27(31)30(43)33-44-23-26-5-3-25(4-6-26)20-32-28(40)21-36-11-9-34(15-17-38)7-8-35(16-18-39)10-12-37(14-13-36)22-29(41)42/h3-6,17-18,24,27H,7-16,19-23,31H2,1-2H3,(H,32,40)(H,33,43)(H,41,42)/t27-/m1/s1
InChIKeyGBIGPLFSAKNQSE-HHHXNRCGSA-N
XLogP-1.07
TPSA177.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 88984802) is 2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)C[C@@H](N)C(=O)NOCc1ccc(CNC(=O)CN2CCN(CC=O)CCN(CC=O)CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is GBIGPLFSAKNQSE-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H49N7O7/c1-24(2)19-27(31)30(43)33-44-23-26-5-3-25(4-6-26)20-32-28(40)21-36-11-9-34(15-17-38)7-8-35(16-18-39)10-12-37(14-13-36)22-29(41)42/h3-6,17-18,24,27H,7-16,19-23,31H2,1-2H3,(H,32,40)(H,33,43)(H,41,42)/t27-/m1/s1.
What are the key properties of 2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 619.76 g/mol, XLogP of -1.07, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 88984802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).