2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C99H151ClN22O22S — CID 176842522

About 2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176842522) has the molecular formula C99H151ClN22O22S and a molecular weight of 2068.95 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 176842522
• Molecular Formula: C99H151ClN22O22S
• Molecular Weight: 2068.95 g/mol
• Exact Mass: 2067.08
• IUPAC Name: 2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(CCCc2ccc(Cl)cc2)=C2CCC2)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CC[C@H](C(=O)N[C@@H](CCCCNC(C)C)C(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C99H151ClN22O22S/c1-63(2)104-42-12-8-24-75(89(101)132)112-95(138)80-40-41-84(124)110-77(92(135)117-81(56-67-33-38-73(123)39-34-67)97(140)116-78(27-9-13-43-105-64(3)4)93(136)115-79(29-18-46-108-99(102)103)94(137)118-82(96(139)109-65(5)90(133)113-80)57-68-30-35-69-20-6-7-21-71(69)55-68)26-11-15-45-107-91(134)76(25-10-14-44-106-74(70-22-17-23-70)28-16-19-66-31-36-72(100)37-32-66)114-98(141)83(62-145(142,143)144)111-85(125)58-119-47-49-120(59-86(126)127)51-53-122(61-88(130)131)54-52-121(50-48-119)60-87(128)129/h6-7,20-21,30-39,55,63-65,75-83,104-106,123H,8-19,22-29,40-54,56-62H2,1-5H3,(H2,101,132)(H,107,134)(H,109,139)(H,110,124)(H,111,125)(H,112,138)(H,113,133)(H,114,141)(H,115,136)(H,116,140)(H,117,135)(H,118,137)(H,126,127)(H,128,129)(H,130,131)(H4,102,103,108)(H,142,143,144)/t65-,75+,76+,77+,78+,79-,80-,81+,82+,83+/m1/s1
• InChIKey: QDEIBMSHPVZDLO-FTLHSFHGSA-N
• XLogP: 0.60
• TPSA: 660.64 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 26
• Rotatable Bonds: 52
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2068.95
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176842522) is 2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(CCCc2ccc(Cl)cc2)=C2CCC2)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CC[C@H](C(=O)N[C@@H](CCCCNC(C)C)C(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.

What is the InChIKey of 2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is QDEIBMSHPVZDLO-FTLHSFHGSA-N. The full InChI is InChI=1S/C99H151ClN22O22S/c1-63(2)104-42-12-8-24-75(89(101)132)112-95(138)80-40-41-84(124)110-77(92(135)117-81(56-67-33-38-73(123)39-34-67)97(140)116-78(27-9-13-43-105-64(3)4)93(136)115-79(29-18-46-108-99(102)103)94(137)118-82(96(139)109-65(5)90(133)113-80)57-68-30-35-69-20-6-7-21-71(69)55-68)26-11-15-45-107-91(134)76(25-10-14-44-106-74(70-22-17-23-70)28-16-19-66-31-36-72(100)37-32-66)114-98(141)83(62-145(142,143)144)111-85(125)58-119-47-49-120(59-86(126)127)51-53-122(61-88(130)131)54-52-121(50-48-119)60-87(128)129/h6-7,20-21,30-39,55,63-65,75-83,104-106,123H,8-19,22-29,40-54,56-62H2,1-5H3,(H2,101,132)(H,107,134)(H,109,139)(H,110,124)(H,111,125)(H,112,138)(H,113,133)(H,114,141)(H,115,136)(H,116,140)(H,117,135)(H,118,137)(H,126,127)(H,128,129)(H,130,131)(H4,102,103,108)(H,142,143,144)/t65-,75+,76+,77+,78+,79-,80-,81+,82+,83+/m1/s1.

What are the key properties of 2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2068.95 g/mol, XLogP of 0.60, 52 rotatable bonds, 23 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[[4-(4-chlorophenyl)-1-cyclobutylidenebutyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176842522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).