2-[4-[2-[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C54H88N12O13S2 — CID 170275458

About 2-[4-[2-[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170275458) has the molecular formula C54H88N12O13S2 and a molecular weight of 1177.50 g/mol. Its IUPAC name is 2-[4-[2-[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-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-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170275458
• Molecular Formula: C54H88N12O13S2
• Molecular Weight: 1177.50 g/mol
• Exact Mass: 1176.60
• IUPAC Name: 2-[4-[2-[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1(NC(=O)CCSCc2cccc(CSCCC(=O)NC3CCN(CC=O)CC3)n2)CCN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(N)=O
• InChI: InChI=1S/C54H88N12O13S2/c1-5-39(4)50(51(55)77)59-52(78)43(31-38(2)3)58-53(79)54(60-45(69)12-30-81-37-42-8-6-7-41(56-42)36-80-29-11-44(68)57-40-9-15-61(16-10-40)27-28-67)13-17-66(18-14-54)46(70)32-62-19-21-63(33-47(71)72)23-25-65(35-49(75)76)26-24-64(22-20-62)34-48(73)74/h6-8,28,38-40,43,50H,5,9-27,29-37H2,1-4H3,(H2,55,77)(H,57,68)(H,58,79)(H,59,78)(H,60,69)(H,71,72)(H,73,74)(H,75,76)/t39-,43-,50-/m0/s1
• InChIKey: WSPVUUCTIFAIID-MNFCZJRKSA-N
• XLogP: -0.39
• TPSA: 337.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.50
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-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-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170275458) is 2-[4-[2-[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-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-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-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-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1(NC(=O)CCSCc2cccc(CSCCC(=O)NC3CCN(CC=O)CC3)n2)CCN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(N)=O.

What is the InChIKey of 2-[4-[2-[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WSPVUUCTIFAIID-MNFCZJRKSA-N. The full InChI is InChI=1S/C54H88N12O13S2/c1-5-39(4)50(51(55)77)59-52(78)43(31-38(2)3)58-53(79)54(60-45(69)12-30-81-37-42-8-6-7-41(56-42)36-80-29-11-44(68)57-40-9-15-61(16-10-40)27-28-67)13-17-66(18-14-54)46(70)32-62-19-21-63(33-47(71)72)23-25-65(35-49(75)76)26-24-64(22-20-62)34-48(73)74/h6-8,28,38-40,43,50H,5,9-27,29-37H2,1-4H3,(H2,55,77)(H,57,68)(H,58,79)(H,59,78)(H,60,69)(H,71,72)(H,73,74)(H,75,76)/t39-,43-,50-/m0/s1.

What are the key properties of 2-[4-[2-[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1177.50 g/mol, XLogP of -0.39, 31 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[3-[[6-[[3-oxo-3-[[1-(2-oxoethyl)piperidin-4-yl]amino]propyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170275458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).