2-[4-[2-[4-[[3-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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

C53H87N11O13S2 — CID 170255834

About 2-[4-[2-[4-[[3-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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 170255834) has the molecular formula C53H87N11O13S2 and a molecular weight of 1150.48 g/mol. Its IUPAC name is 2-[4-[2-[4-[[3-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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: 170255834
• Molecular Formula: C53H87N11O13S2
• Molecular Weight: 1150.48 g/mol
• Exact Mass: 1149.59
• IUPAC Name: 2-[4-[2-[4-[[3-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1(NC(=O)CCSCc2cc(CSCCC(N)=O)cc(CN3CCN(C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)c2)CCOCC1)C(N)=O
• InChI: InChI=1S/C53H87N11O13S2/c1-5-38(4)49(50(55)74)57-51(75)42(26-37(2)3)56-52(76)53(8-22-77-23-9-53)58-44(66)7-25-79-36-41-28-39(27-40(29-41)35-78-24-6-43(54)65)30-59-18-20-64(21-19-59)45(67)31-60-10-12-61(32-46(68)69)14-16-63(34-48(72)73)17-15-62(13-11-60)33-47(70)71/h27-29,37-38,42,49H,5-26,30-36H2,1-4H3,(H2,54,65)(H2,55,74)(H,56,76)(H,57,75)(H,58,66)(H,68,69)(H,70,71)(H,72,73)/t38-,42-,49-/m0/s1
• InChIKey: IVHBOMCXMXZMKK-DIVPVSFPSA-N
• XLogP: -0.25
• TPSA: 331.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.48
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[3-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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 170255834) is 2-[4-[2-[4-[[3-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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 CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1(NC(=O)CCSCc2cc(CSCCC(N)=O)cc(CN3CCN(C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)c2)CCOCC1)C(N)=O.

What is the InChIKey of 2-[4-[2-[4-[[3-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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 IVHBOMCXMXZMKK-DIVPVSFPSA-N. The full InChI is InChI=1S/C53H87N11O13S2/c1-5-38(4)49(50(55)74)57-51(75)42(26-37(2)3)56-52(76)53(8-22-77-23-9-53)58-44(66)7-25-79-36-41-28-39(27-40(29-41)35-78-24-6-43(54)65)30-59-18-20-64(21-19-59)45(67)31-60-10-12-61(32-46(68)69)14-16-63(34-48(72)73)17-15-62(13-11-60)33-47(70)71/h27-29,37-38,42,49H,5-26,30-36H2,1-4H3,(H2,54,65)(H2,55,74)(H,56,76)(H,57,75)(H,58,66)(H,68,69)(H,70,71)(H,72,73)/t38-,42-,49-/m0/s1.

What are the key properties of 2-[4-[2-[4-[[3-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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 1150.48 g/mol, XLogP of -0.25, 30 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[[3-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-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 170255834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).