2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C69H104N16O16S2 — CID 167166821

About 2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167166821) has the molecular formula C69H104N16O16S2 and a molecular weight of 1477.82 g/mol. Its IUPAC name is 2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167166821
• Molecular Formula: C69H104N16O16S2
• Molecular Weight: 1477.82 g/mol
• Exact Mass: 1476.73
• IUPAC Name: 2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCNC(=O)N=CC(CSCc1cc(CSCCC(N)=O)cc(CN2CCN(C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)c1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C69H104N16O16S2/c1-3-5-18-73-69(101)74-38-51(67(99)85-20-10-14-56(85)68(100)84-19-9-13-55(84)66(98)75-52(4-2)64(96)76-53(15-16-57(70)86)65(97)77-54(63(72)95)37-47-11-7-6-8-12-47)46-103-45-50-35-48(34-49(36-50)44-102-33-17-58(71)87)39-78-29-31-83(32-30-78)59(88)40-79-21-23-80(41-60(89)90)25-27-82(43-62(93)94)28-26-81(24-22-79)42-61(91)92/h6-8,11-12,34-36,38,51-56H,3-5,9-10,13-33,37,39-46H2,1-2H3,(H2,70,86)(H2,71,87)(H2,72,95)(H,73,101)(H,75,98)(H,76,96)(H,77,97)(H,89,90)(H,91,92)(H,93,94)/t51?,52-,53-,54-,55-,56-/m0/s1
• InChIKey: UNSFBJRCCXVRPG-ZLXUHGDBSA-N
• XLogP: -0.82
• TPSA: 447.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.82
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167166821) is 2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCNC(=O)N=CC(CSCc1cc(CSCCC(N)=O)cc(CN2CCN(C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)c1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of 2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is UNSFBJRCCXVRPG-ZLXUHGDBSA-N. The full InChI is InChI=1S/C69H104N16O16S2/c1-3-5-18-73-69(101)74-38-51(67(99)85-20-10-14-56(85)68(100)84-19-9-13-55(84)66(98)75-52(4-2)64(96)76-53(15-16-57(70)86)65(97)77-54(63(72)95)37-47-11-7-6-8-12-47)46-103-45-50-35-48(34-49(36-50)44-102-33-17-58(71)87)39-78-29-31-83(32-30-78)59(88)40-79-21-23-80(41-60(89)90)25-27-82(43-62(93)94)28-26-81(24-22-79)42-61(91)92/h6-8,11-12,34-36,38,51-56H,3-5,9-10,13-33,37,39-46H2,1-2H3,(H2,70,86)(H2,71,87)(H2,72,95)(H,73,101)(H,75,98)(H,76,96)(H,77,97)(H,89,90)(H,91,92)(H,93,94)/t51?,52-,53-,54-,55-,56-/m0/s1.

What are the key properties of 2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1477.82 g/mol, XLogP of -0.82, 38 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[[3-[[3-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(butylcarbamoyliminomethyl)-3-oxopropyl]sulfanylmethyl]-5-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167166821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).