2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C53H69FN16O13 — CID 172512862

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESN#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)CCc3cn(CC[C@H](NC(=O)c4ccc(F)nc4)C(=O)NCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)nn3)cc12
InChIInChI=1S/C53H69FN16O13/c54-44-8-4-36(29-60-44)51(80)62-43(53(82)59-15-14-58-46(72)32-65-18-20-66(33-48(74)75)22-24-68(35-50(78)79)25-23-67(21-19-65)34-49(76)77)11-17-69-31-37(63-64-69)5-9-45(71)57-12-2-26-83-39-6-7-42-41(27-39)40(10-13-56-42)52(81)61-30-47(73)70-16-1-3-38(70)28-55/h4,6-8,10,13,27,29,31,38,43H,1-3,5,9,11-12,14-26,30,32-35H2,(H,57,71)(H,58,72)(H,59,82)(H,61,81)(H,62,80)(H,74,75)(H,76,77)(H,78,79)/t38?,43-/m0/s1
InChIKeyFJCFMEDQSDNGHC-LBJRMAMMSA-N
MW1157.23 g/mol
LogP-1.98
Rot. Bonds28

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 172512862) has the molecular formula C53H69FN16O13 and a molecular weight of 1157.23 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID172512862
Molecular FormulaC53H69FN16O13
Molecular Weight1157.23 g/mol
Exact Mass1156.52
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESN#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)CCc3cn(CC[C@H](NC(=O)c4ccc(F)nc4)C(=O)NCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)nn3)cc12
InChIInChI=1S/C53H69FN16O13/c54-44-8-4-36(29-60-44)51(80)62-43(53(82)59-15-14-58-46(72)32-65-18-20-66(33-48(74)75)22-24-68(35-50(78)79)25-23-67(21-19-65)34-49(76)77)11-17-69-31-37(63-64-69)5-9-45(71)57-12-2-26-83-39-6-7-42-41(27-39)40(10-13-56-42)52(81)61-30-47(73)70-16-1-3-38(70)28-55/h4,6-8,10,13,27,29,31,38,43H,1-3,5,9,11-12,14-26,30,32-35H2,(H,57,71)(H,58,72)(H,59,82)(H,61,81)(H,62,80)(H,74,75)(H,76,77)(H,78,79)/t38?,43-/m0/s1
InChIKeyFJCFMEDQSDNGHC-LBJRMAMMSA-N
XLogP-1.98
TPSA380.18 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.23
LogP ≤ 5-1.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-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-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 172512862) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is N#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)CCc3cn(CC[C@H](NC(=O)c4ccc(F)nc4)C(=O)NCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)nn3)cc12.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is FJCFMEDQSDNGHC-LBJRMAMMSA-N. The full InChI is InChI=1S/C53H69FN16O13/c54-44-8-4-36(29-60-44)51(80)62-43(53(82)59-15-14-58-46(72)32-65-18-20-66(33-48(74)75)22-24-68(35-50(78)79)25-23-67(21-19-65)34-49(76)77)11-17-69-31-37(63-64-69)5-9-45(71)57-12-2-26-83-39-6-7-42-41(27-39)40(10-13-56-42)52(81)61-30-47(73)70-16-1-3-38(70)28-55/h4,6-8,10,13,27,29,31,38,43H,1-3,5,9,11-12,14-26,30,32-35H2,(H,57,71)(H,58,72)(H,59,82)(H,61,81)(H,62,80)(H,74,75)(H,76,77)(H,78,79)/t38?,43-/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1157.23 g/mol, XLogP of -1.98, 28 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[(2S)-4-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 172512862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).