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-bromophenyl)butanoylamino]-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

C95H145BrN22O23S — CID 176842523

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-bromophenyl)butanoylamino]-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-bromophenyl)butanoylamino]-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 176842523) has the molecular formula C95H145BrN22O23S and a molecular weight of 2075.31 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-bromophenyl)butanoylamino]-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-bromophenyl)butanoylamino]-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: 176842523
• Molecular Formula: C95H145BrN22O23S
• Molecular Weight: 2075.31 g/mol
• Exact Mass: 2072.98
• 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-bromophenyl)butanoylamino]-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(=O)CCCc2ccc(Br)cc2)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/C95H145BrN22O23S/c1-60(2)100-39-12-8-21-70(85(97)129)108-91(135)75-37-38-80(121)106-72(88(132)113-76(53-64-30-35-69(119)36-31-64)93(137)112-73(24-9-13-40-101-61(3)4)89(133)111-74(25-17-43-104-95(98)99)90(134)114-77(92(136)105-62(5)86(130)109-75)54-65-27-32-66-19-6-7-20-67(66)52-65)23-11-15-42-103-87(131)71(22-10-14-41-102-79(120)26-16-18-63-28-33-68(96)34-29-63)110-94(138)78(59-142(139,140)141)107-81(122)55-115-44-46-116(56-82(123)124)48-50-118(58-84(127)128)51-49-117(47-45-115)57-83(125)126/h6-7,19-20,27-36,52,60-62,70-78,100-101,119H,8-18,21-26,37-51,53-59H2,1-5H3,(H2,97,129)(H,102,120)(H,103,131)(H,105,136)(H,106,121)(H,107,122)(H,108,135)(H,109,130)(H,110,138)(H,111,133)(H,112,137)(H,113,132)(H,114,134)(H,123,124)(H,125,126)(H,127,128)(H4,98,99,104)(H,139,140,141)/t62-,70+,71+,72+,73+,74-,75-,76+,77+,78+/m1/s1
• InChIKey: FZYDMABHFUNBOR-FTJVKZKASA-N
• XLogP: -1.20
• TPSA: 677.71 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 26
• Rotatable Bonds: 51
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2075.31
LogP ≤ 5	-1.20
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-bromophenyl)butanoylamino]-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-bromophenyl)butanoylamino]-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 176842523) 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-bromophenyl)butanoylamino]-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-bromophenyl)butanoylamino]-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-bromophenyl)butanoylamino]-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(=O)CCCc2ccc(Br)cc2)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-bromophenyl)butanoylamino]-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 FZYDMABHFUNBOR-FTJVKZKASA-N. The full InChI is InChI=1S/C95H145BrN22O23S/c1-60(2)100-39-12-8-21-70(85(97)129)108-91(135)75-37-38-80(121)106-72(88(132)113-76(53-64-30-35-69(119)36-31-64)93(137)112-73(24-9-13-40-101-61(3)4)89(133)111-74(25-17-43-104-95(98)99)90(134)114-77(92(136)105-62(5)86(130)109-75)54-65-27-32-66-19-6-7-20-67(66)52-65)23-11-15-42-103-87(131)71(22-10-14-41-102-79(120)26-16-18-63-28-33-68(96)34-29-63)110-94(138)78(59-142(139,140)141)107-81(122)55-115-44-46-116(56-82(123)124)48-50-118(58-84(127)128)51-49-117(47-45-115)57-83(125)126/h6-7,19-20,27-36,52,60-62,70-78,100-101,119H,8-18,21-26,37-51,53-59H2,1-5H3,(H2,97,129)(H,102,120)(H,103,131)(H,105,136)(H,106,121)(H,107,122)(H,108,135)(H,109,130)(H,110,138)(H,111,133)(H,112,137)(H,113,132)(H,114,134)(H,123,124)(H,125,126)(H,127,128)(H4,98,99,104)(H,139,140,141)/t62-,70+,71+,72+,73+,74-,75-,76+,77+,78+/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-bromophenyl)butanoylamino]-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-bromophenyl)butanoylamino]-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 2075.31 g/mol, XLogP of -1.20, 51 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-bromophenyl)butanoylamino]-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 176842523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).