(2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid

C56H82IN11O15 — CID 135353450

About (2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 135353450) has the molecular formula C56H82IN11O15 and a molecular weight of 1276.24 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
• PubChem CID: 135353450
• Molecular Formula: C56H82IN11O15
• Molecular Weight: 1276.24 g/mol
• Exact Mass: 1275.50
• IUPAC Name: (2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)Cn1nncc1-c1cccc(NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)OC(C)(C)C)c1)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(I)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C56H82IN11O15/c1-54(2,3)81-49(76)41(20-11-13-28-58-44(69)31-35-22-24-37(57)25-23-35)64-47(73)39(19-10-15-30-60-53(80)83-56(7,8)9)63-45(70)34-68-43(33-61-67-68)36-17-16-18-38(32-36)62-51(78)59-29-14-12-21-42(50(77)82-55(4,5)6)66-52(79)65-40(48(74)75)26-27-46(71)72/h16-18,22-25,32-33,39-42H,10-15,19-21,26-31,34H2,1-9H3,(H,58,69)(H,60,80)(H,63,70)(H,64,73)(H,71,72)(H,74,75)(H2,59,62,78)(H2,65,66,79)/t39-,40-,41-,42-/m0/s1
• InChIKey: VADRRLGBIUNIEA-IWWWZYECSA-N
• XLogP: 5.70
• TPSA: 365.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1276.24
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid (CID 135353450) is (2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)Cn1nncc1-c1cccc(NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)OC(C)(C)C)c1)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(I)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of (2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?

The InChIKey is VADRRLGBIUNIEA-IWWWZYECSA-N. The full InChI is InChI=1S/C56H82IN11O15/c1-54(2,3)81-49(76)41(20-11-13-28-58-44(69)31-35-22-24-37(57)25-23-35)64-47(73)39(19-10-15-30-60-53(80)83-56(7,8)9)63-45(70)34-68-43(33-61-67-68)36-17-16-18-38(32-36)62-51(78)59-29-14-12-21-42(50(77)82-55(4,5)6)66-52(79)65-40(48(74)75)26-27-46(71)72/h16-18,22-25,32-33,39-42H,10-15,19-21,26-31,34H2,1-9H3,(H,58,69)(H,60,80)(H,63,70)(H,64,73)(H,71,72)(H,74,75)(H2,59,62,78)(H2,65,66,79)/t39-,40-,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 1276.24 g/mol, XLogP of 5.70, 32 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 135353450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).