(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide

C61H91N13O12S — CID 162172466

About (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide

(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 162172466) has the molecular formula C61H91N13O12S and a molecular weight of 1230.54 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
• PubChem CID: 162172466
• Molecular Formula: C61H91N13O12S
• Molecular Weight: 1230.54 g/mol
• Exact Mass: 1229.66
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
• SMILES: CC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](CC(C)=O)Cc1ccc2ccccc2c1)C(=O)O)C(=O)O.CC1CCC(CNC(=S)Nc2ccc(CC3CN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CCN3CC(N)=O)cc2)CC1
• InChI: InChI=1S/C32H54N10O4S.C29H37N3O8/c1-23-2-4-25(5-3-23)17-37-32(47)38-26-8-6-24(7-9-26)16-27-18-41(21-30(35)45)13-12-39(19-28(33)43)10-11-40(20-29(34)44)14-15-42(27)22-31(36)46;1-18(33)10-13-25(28(38)39)32-29(40)31-24(27(36)37)9-5-6-14-30-26(35)23(15-19(2)34)17-20-11-12-21-7-3-4-8-22(21)16-20/h6-9,23,25,27H,2-5,10-22H2,1H3,(H2,33,43)(H2,34,44)(H2,35,45)(H2,36,46)(H2,37,38,47);3-4,7-8,11-12,16,23-25H,5-6,9-10,13-15,17H2,1-2H3,(H,30,35)(H,36,37)(H,38,39)(H2,31,32,40)/t;23-,24-,25-/m.0/s1
• InChIKey: ZNYWFPDBEQFTME-MSAVRMSNSA-N
• XLogP: 1.71
• TPSA: 388.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.54
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 162172466) is (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide is CC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](CC(C)=O)Cc1ccc2ccccc2c1)C(=O)O)C(=O)O.CC1CCC(CNC(=S)Nc2ccc(CC3CN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CCN3CC(N)=O)cc2)CC1.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

The InChIKey is ZNYWFPDBEQFTME-MSAVRMSNSA-N. The full InChI is InChI=1S/C32H54N10O4S.C29H37N3O8/c1-23-2-4-25(5-3-23)17-37-32(47)38-26-8-6-24(7-9-26)16-27-18-41(21-30(35)45)13-12-39(19-28(33)43)10-11-40(20-29(34)44)14-15-42(27)22-31(36)46;1-18(33)10-13-25(28(38)39)32-29(40)31-24(27(36)37)9-5-6-14-30-26(35)23(15-19(2)34)17-20-11-12-21-7-3-4-8-22(21)16-20/h6-9,23,25,27H,2-5,10-22H2,1H3,(H2,33,43)(H2,34,44)(H2,35,45)(H2,36,46)(H2,37,38,47);3-4,7-8,11-12,16,23-25H,5-6,9-10,13-15,17H2,1-2H3,(H,30,35)(H,36,37)(H,38,39)(H2,31,32,40)/t;23-,24-,25-/m.0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 1230.54 g/mol, XLogP of 1.71, 30 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 162172466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).