(2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid

C31H41N7O7S — CID 90253017

IUPAC(2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CN1CCNCCN(CC(=O)N[C@@H](C)C(=O)O)CCN(Cc2ccc3c(=O)c4ccccc4sc3n2)CC1)C(=O)O
InChIInChI=1S/C31H41N7O7S/c1-20(30(42)43)33-26(39)18-36-11-9-32-10-12-37(19-27(40)34-21(2)31(44)45)14-16-38(15-13-36)17-22-7-8-24-28(41)23-5-3-4-6-25(23)46-29(24)35-22/h3-8,20-21,32H,9-19H2,1-2H3,(H,33,39)(H,34,40)(H,42,43)(H,44,45)/t20-,21-/m0/s1
InChIKeyQSFYAQHHYUOSKW-SFTDATJTSA-N
MW655.78 g/mol
LogP-0.00
Rot. Bonds10

About (2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid

(2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid (PubChem CID 90253017) has the molecular formula C31H41N7O7S and a molecular weight of 655.78 g/mol. Its IUPAC name is (2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid
PubChem CID90253017
Molecular FormulaC31H41N7O7S
Molecular Weight655.78 g/mol
Exact Mass655.28
IUPAC Name(2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CN1CCNCCN(CC(=O)N[C@@H](C)C(=O)O)CCN(Cc2ccc3c(=O)c4ccccc4sc3n2)CC1)C(=O)O
InChIInChI=1S/C31H41N7O7S/c1-20(30(42)43)33-26(39)18-36-11-9-32-10-12-37(19-27(40)34-21(2)31(44)45)14-16-38(15-13-36)17-22-7-8-24-28(41)23-5-3-4-6-25(23)46-29(24)35-22/h3-8,20-21,32H,9-19H2,1-2H3,(H,33,39)(H,34,40)(H,42,43)(H,44,45)/t20-,21-/m0/s1
InChIKeyQSFYAQHHYUOSKW-SFTDATJTSA-N
XLogP-0.00
TPSA184.51 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid
CID 90253012
ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate
CID 58520595
(2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid
CID 58520593
2-[(2-piperazin-1-ylacetyl)amino]propanoic acid
CID 61157899
2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide
CID 166125365
ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate
CID 101464935
2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 11285246
N-(1-phenylethyl)-2-piperazin-1-ylacetamide
CID 23080516
2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one
CID 59865592
2-[4,7-bis[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 100946770
6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 158216316
2-piperazin-1-yl-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 81407274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid (CID 90253017) is (2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid is C[C@H](NC(=O)CN1CCNCCN(CC(=O)N[C@@H](C)C(=O)O)CCN(Cc2ccc3c(=O)c4ccccc4sc3n2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid?
The InChIKey is QSFYAQHHYUOSKW-SFTDATJTSA-N. The full InChI is InChI=1S/C31H41N7O7S/c1-20(30(42)43)33-26(39)18-36-11-9-32-10-12-37(19-27(40)34-21(2)31(44)45)14-16-38(15-13-36)17-22-7-8-24-28(41)23-5-3-4-6-25(23)46-29(24)35-22/h3-8,20-21,32H,9-19H2,1-2H3,(H,33,39)(H,34,40)(H,42,43)(H,44,45)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid?
(2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid has a molecular weight of 655.78 g/mol, XLogP of -0.00, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 90253017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).