2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C73H96ClN19O21S2 — CID 131801090

About 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 131801090) has the molecular formula C73H96ClN19O21S2 and a molecular weight of 1675.27 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-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-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 131801090
• Molecular Formula: C73H96ClN19O21S2
• Molecular Weight: 1675.27 g/mol
• Exact Mass: 1673.62
• IUPAC Name: 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2cccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)c2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](C(N)=O)c2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C73H96ClN19O21S2/c1-40(94)61-71(112)85-55(70(111)89-62(63(76)104)44-12-18-48(95)19-13-44)39-116-115-38-54(84-66(107)50(30-41-8-14-45(74)15-9-41)80-57(97)34-90-21-23-91(35-58(98)99)25-27-93(37-60(102)103)28-26-92(24-22-90)36-59(100)101)69(110)83-52(32-43-5-4-6-47(29-43)78-65(106)53-33-56(96)87-73(114)86-53)68(109)82-51(31-42-10-16-46(17-11-42)79-72(77)113)67(108)81-49(64(105)88-61)7-2-3-20-75/h4-6,8-19,29,40,49-55,61-62,94-95H,2-3,7,20-28,30-39,75H2,1H3,(H2,76,104)(H,78,106)(H,80,97)(H,81,108)(H,82,109)(H,83,110)(H,84,107)(H,85,112)(H,88,105)(H,89,111)(H,98,99)(H,100,101)(H,102,103)(H3,77,79,113)(H2,86,87,96,114)/t40-,49+,50-,51-,52+,53+,54-,55+,61+,62-/m1/s1
• InChIKey: YFDJFDKAEDIJEX-FHVBBFGLSA-N
• XLogP: -3.78
• TPSA: 609.65 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.27
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-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-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 131801090) is 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-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-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-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-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2cccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)c2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](C(N)=O)c2ccc(O)cc2)NC1=O.

What is the InChIKey of 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is YFDJFDKAEDIJEX-FHVBBFGLSA-N. The full InChI is InChI=1S/C73H96ClN19O21S2/c1-40(94)61-71(112)85-55(70(111)89-62(63(76)104)44-12-18-48(95)19-13-44)39-116-115-38-54(84-66(107)50(30-41-8-14-45(74)15-9-41)80-57(97)34-90-21-23-91(35-58(98)99)25-27-93(37-60(102)103)28-26-92(24-22-90)36-59(100)101)69(110)83-52(32-43-5-4-6-47(29-43)78-65(106)53-33-56(96)87-73(114)86-53)68(109)82-51(31-42-10-16-46(17-11-42)79-72(77)113)67(108)81-49(64(105)88-61)7-2-3-20-75/h4-6,8-19,29,40,49-55,61-62,94-95H,2-3,7,20-28,30-39,75H2,1H3,(H2,76,104)(H,78,106)(H,80,97)(H,81,108)(H,82,109)(H,83,110)(H,84,107)(H,85,112)(H,88,105)(H,89,111)(H,98,99)(H,100,101)(H,102,103)(H3,77,79,113)(H2,86,87,96,114)/t40-,49+,50-,51-,52+,53+,54-,55+,61+,62-/m1/s1.

What are the key properties of 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1675.27 g/mol, XLogP of -3.78, 29 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[3-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 131801090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).