(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

C32H43N7O8 — CID 90253012

IUPAC(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
SMILESC[C@H](NC(=O)CN1CCN(C)CCN(CC(=O)N[C@@H](C)C(=O)O)CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CC1)C(=O)O
InChIInChI=1S/C32H43N7O8/c1-21(31(43)44)33-27(40)19-38-12-10-36(3)11-13-39(20-28(41)34-22(2)32(45)46)17-15-37(14-16-38)18-23-8-9-25-29(42)24-6-4-5-7-26(24)47-30(25)35-23/h4-9,21-22H,10-20H2,1-3H3,(H,33,40)(H,34,41)(H,43,44)(H,45,46)/t21-,22-/m0/s1
InChIKeySFTUOQTUKXNRBQ-VXKWHMMOSA-N
MW653.74 g/mol
LogP-0.13
Rot. Bonds10

About (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

(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 (PubChem CID 90253012) has the molecular formula C32H43N7O8 and a molecular weight of 653.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90253012
Molecular FormulaC32H43N7O8
Molecular Weight653.74 g/mol
Exact Mass653.32
IUPAC Name(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
SMILESC[C@H](NC(=O)CN1CCN(C)CCN(CC(=O)N[C@@H](C)C(=O)O)CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CC1)C(=O)O
InChIInChI=1S/C32H43N7O8/c1-21(31(43)44)33-27(40)19-38-12-10-36(3)11-13-39(20-28(41)34-22(2)32(45)46)17-15-37(14-16-38)18-23-8-9-25-29(42)24-6-4-5-7-26(24)47-30(25)35-23/h4-9,21-22H,10-20H2,1-3H3,(H,33,40)(H,34,41)(H,43,44)(H,45,46)/t21-,22-/m0/s1
InChIKeySFTUOQTUKXNRBQ-VXKWHMMOSA-N
XLogP-0.13
TPSA188.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
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-methyl-10-[(5-oxochromeno[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

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139400
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139402
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139403
(4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45139589
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid
CID 45139767
(4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45139952
(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid
CID 45139953
(4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45139954
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 45140161
(4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45140361
(4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 45140362
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45141345

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)CN1CCN(C)CCN(CC(=O)N[C@@H](C)C(=O)O)CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CC1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is SFTUOQTUKXNRBQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H43N7O8/c1-21(31(43)44)33-27(40)19-38-12-10-36(3)11-13-39(20-28(41)34-22(2)32(45)46)17-15-37(14-16-38)18-23-8-9-25-29(42)24-6-4-5-7-26(24)47-30(25)35-23/h4-9,21-22H,10-20H2,1-3H3,(H,33,40)(H,34,41)(H,43,44)(H,45,46)/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 653.74 g/mol, XLogP of -0.13, 10 rotatable bonds, 4 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-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 90253012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).