(2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C63H99FN12O25Si — CID 177292680

About (2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 177292680) has the molecular formula C63H99FN12O25Si and a molecular weight of 1471.63 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 177292680
• Molecular Formula: C63H99FN12O25Si
• Molecular Weight: 1471.63 g/mol
• Exact Mass: 1470.66
• IUPAC Name: (2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: CC(C)(C)[Si](F)(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@@H](C(=O)O)N2CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C
• InChI: InChI=1S/C63H99FN12O25Si/c1-62(2,3)102(64,63(4,5)6)40-14-12-39(13-15-40)54(88)67-34-45(69-50(81)20-18-46(60(98)99)76-32-30-74(36-53(86)87)27-26-73(35-52(84)85)28-29-75(31-33-76)37-101-38-77)55(89)70-42(57(92)93)10-7-8-24-65-47(78)21-22-48(79)66-25-9-11-41(56(90)91)68-49(80)19-16-43(58(94)95)71-61(100)72-44(59(96)97)17-23-51(82)83/h12-15,38,41-46H,7-11,16-37H2,1-6H3,(H,65,78)(H,66,79)(H,67,88)(H,68,80)(H,69,81)(H,70,89)(H,82,83)(H,84,85)(H,86,87)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H2,71,72,100)/t41-,42-,43+,44+,45-,46+/m1/s1
• InChIKey: YKWPTGPCCMEJQP-YMIIMDKOSA-N
• XLogP: -1.67
• TPSA: 553.39 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.63
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 177292680) is (2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is CC(C)(C)[Si](F)(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@@H](C(=O)O)N2CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C.

What is the InChIKey of (2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is YKWPTGPCCMEJQP-YMIIMDKOSA-N. The full InChI is InChI=1S/C63H99FN12O25Si/c1-62(2,3)102(64,63(4,5)6)40-14-12-39(13-15-40)54(88)67-34-45(69-50(81)20-18-46(60(98)99)76-32-30-74(36-53(86)87)27-26-73(35-52(84)85)28-29-75(31-33-76)37-101-38-77)55(89)70-42(57(92)93)10-7-8-24-65-47(78)21-22-48(79)66-25-9-11-41(56(90)91)68-49(80)19-16-43(58(94)95)71-61(100)72-44(59(96)97)17-23-51(82)83/h12-15,38,41-46H,7-11,16-37H2,1-6H3,(H,65,78)(H,66,79)(H,67,88)(H,68,80)(H,69,81)(H,70,89)(H,82,83)(H,84,85)(H,86,87)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H2,71,72,100)/t41-,42-,43+,44+,45-,46+/m1/s1.

What are the key properties of (2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1471.63 g/mol, XLogP of -1.67, 44 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-4-[[(1R)-4-[[4-[[(5R)-5-[[(2R)-2-[[(4S)-4-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-4-oxobutanoyl]amino]-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 177292680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).