2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C52H85N11O13S2 — CID 170255200

About 2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170255200) has the molecular formula C52H85N11O13S2 and a molecular weight of 1136.45 g/mol. Its IUPAC name is 2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170255200
• Molecular Formula: C52H85N11O13S2
• Molecular Weight: 1136.45 g/mol
• Exact Mass: 1135.58
• IUPAC Name: 2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C2(CCOCC2)NC(=O)CCSCc2cccc(n2)CSC[C@@H](C(=O)NCCCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC1=O
• InChI: InChI=1S/C52H85N11O13S2/c1-5-37(4)47-50(74)56-41(35-78-34-39-11-9-10-38(55-39)33-77-27-12-42(64)59-52(13-25-76-26-14-52)51(75)57-40(28-36(2)3)49(73)58-47)48(72)54-16-8-6-7-15-53-43(65)29-60-17-19-61(30-44(66)67)21-23-63(32-46(70)71)24-22-62(20-18-60)31-45(68)69/h9-11,36-37,40-41,47H,5-8,12-35H2,1-4H3,(H,53,65)(H,54,72)(H,56,74)(H,57,75)(H,58,73)(H,59,64)(H,66,67)(H,68,69)(H,70,71)/t37-,40-,41-,47-/m0/s1
• InChIKey: KXQBHJFHOXIBLJ-HFBDQBTNSA-N
• XLogP: 0.04
• TPSA: 321.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.45
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	9
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-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170255200) is 2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C2(CCOCC2)NC(=O)CCSCc2cccc(n2)CSC[C@@H](C(=O)NCCCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC1=O.

What is the InChIKey of 2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is KXQBHJFHOXIBLJ-HFBDQBTNSA-N. The full InChI is InChI=1S/C52H85N11O13S2/c1-5-37(4)47-50(74)56-41(35-78-34-39-11-9-10-38(55-39)33-77-27-12-42(64)59-52(13-25-76-26-14-52)51(75)57-40(28-36(2)3)49(73)58-47)48(72)54-16-8-6-7-15-53-43(65)29-60-17-19-61(30-44(66)67)21-23-63(32-46(70)71)24-22-62(20-18-60)31-45(68)69/h9-11,36-37,40-41,47H,5-8,12-35H2,1-4H3,(H,53,65)(H,54,72)(H,56,74)(H,57,75)(H,58,73)(H,59,64)(H,66,67)(H,68,69)(H,70,71)/t37-,40-,41-,47-/m0/s1.

What are the key properties of 2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1136.45 g/mol, XLogP of 0.04, 19 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-11-(2-methylpropyl)-7,10,13,16-tetraoxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]pentylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170255200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).