[5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211

C31H48AtN5O9 — CID 158711298

IUPAC[5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211
SMILESCCC[C@H](NC(=O)OCCCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)c1cncc([211At])c1)C(=O)O)C(=O)O
InChIInChI=1S/C31H48AtN5O9/c1-2-12-24(29(41)42)37-31(45)46-18-11-5-9-16-34-26(38)14-6-3-4-7-15-27(39)36-25(30(43)44)13-8-10-17-35-28(40)22-19-23(32)21-33-20-22/h19-21,24-25H,2-18H2,1H3,(H,34,38)(H,35,40)(H,36,39)(H,37,45)(H,41,42)(H,43,44)/t24-,25?/m0/s1/i32+1
InChIKeyIXRHTKTZWCRJCN-ZRJBJWCGSA-N
MW845.74 g/mol
LogP2.33
Rot. Bonds25

About [5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211

[5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211 (PubChem CID 158711298) has the molecular formula C31H48AtN5O9 and a molecular weight of 845.74 g/mol. Its IUPAC name is [5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211.

Molecular Properties

Compound Name[5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211
PubChem CID158711298
Molecular FormulaC31H48AtN5O9
Molecular Weight845.74 g/mol
Exact Mass845.33
IUPAC Name[5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211
SMILESCCC[C@H](NC(=O)OCCCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)c1cncc([211At])c1)C(=O)O)C(=O)O
InChIInChI=1S/C31H48AtN5O9/c1-2-12-24(29(41)42)37-31(45)46-18-11-5-9-16-34-26(38)14-6-3-4-7-15-27(39)36-25(30(43)44)13-8-10-17-35-28(40)22-19-23(32)21-33-20-22/h19-21,24-25H,2-18H2,1H3,(H,34,38)(H,35,40)(H,36,39)(H,37,45)(H,41,42)(H,43,44)/t24-,25?/m0/s1/i32+1
InChIKeyIXRHTKTZWCRJCN-ZRJBJWCGSA-N
XLogP2.33
TPSA213.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.74
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211 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

tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid
CID 158510467
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
(2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 154599866
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
octakis(carbon dioxide);[3-[5-[[4-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-4-oxobutanoyl]amino]pentylcarbamoyl]-5-[(diaminomethylideneamino)methyl]phenyl](211At)astatine-211;(2S)-2-[5-[[4-[5-[[3-[(diaminomethylideneamino)methyl]-5-(125I)iodobenzoyl]amino]pentylamino]-4-oxobutanoyl]amino]pentylcarbamoylamino]pentanoic acid;(2S)-2-[5-[[4-[5-[[3-[(diaminomethylideneamino)methyl]-5-(131I)iodobenzoyl]amino]pentylamino]-4-oxobutanoyl]amino]pentylcarbamoylamino]pentanoic acid;(2S)-2-[5-[[4-[5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylcarbamoylamino]pentanoic acid;methane
CID 176525304
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid
CID 108731627
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
2-(butoxycarbonylamino)octanoic acid
CID 87548518
6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid
CID 123701634

Frequently Asked Questions

What is the IUPAC name of [5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211?
The IUPAC name of [5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211 (CID 158711298) is [5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211.
What is the SMILES notation for [5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211?
The canonical SMILES for [5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211 is CCC[C@H](NC(=O)OCCCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)c1cncc([211At])c1)C(=O)O)C(=O)O.
What is the InChIKey of [5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211?
The InChIKey is IXRHTKTZWCRJCN-ZRJBJWCGSA-N. The full InChI is InChI=1S/C31H48AtN5O9/c1-2-12-24(29(41)42)37-31(45)46-18-11-5-9-16-34-26(38)14-6-3-4-7-15-27(39)36-25(30(43)44)13-8-10-17-35-28(40)22-19-23(32)21-33-20-22/h19-21,24-25H,2-18H2,1H3,(H,34,38)(H,35,40)(H,36,39)(H,37,45)(H,41,42)(H,43,44)/t24-,25?/m0/s1/i32+1.
What are the key properties of [5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211?
[5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211 has a molecular weight of 845.74 g/mol, XLogP of 2.33, 25 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211 is sourced from PubChem (CID 158711298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).