2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid

C71H101N23O22S2 — CID 155022265

About 2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid

2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid (PubChem CID 155022265) has the molecular formula C71H101N23O22S2 and a molecular weight of 1692.86 g/mol. Its IUPAC name is 2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid
• PubChem CID: 155022265
• Molecular Formula: C71H101N23O22S2
• Molecular Weight: 1692.86 g/mol
• Exact Mass: 1691.69
• IUPAC Name: 2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid
• SMILES: C[C@H](O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](CS)NC(=O)CN)Cc2cn(nn2)CCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CS)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C71H101N23O22S2/c1-35(95)57-67(112)87-49(28-55(99)100)69(114)94-24-8-14-52(94)66(111)83-43(12-6-22-77-71(75)116)60(105)88-51(34-118)65(110)81-42(11-5-21-76-70(74)115)58(103)84-46(26-37-30-78-41-10-4-3-9-40(37)41)62(107)82-45(19-20-53(73)97)61(106)80-44(59(104)86-48(68(113)92(2)32-56(101)102)25-36-15-17-39(96)18-16-36)13-7-23-93-31-38(90-91-93)27-47(63(108)89-57)85-64(109)50(33-117)79-54(98)29-72/h3-4,9-10,15-18,30-31,35,42-52,57,78,95-96,117-118H,5-8,11-14,19-29,32-34,72H2,1-2H3,(H2,73,97)(H,79,98)(H,80,106)(H,81,110)(H,82,107)(H,83,111)(H,84,103)(H,85,109)(H,86,104)(H,87,112)(H,88,105)(H,89,108)(H,99,100)(H,101,102)(H3,74,76,115)(H3,75,77,116)/t35-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51?,52+,57+/m0/s1
• InChIKey: HCHQEQJQCOGTFO-XTXIHFSQSA-N
• XLogP: -8.01
• TPSA: 701.63 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1692.86
LogP ≤ 5	-8.01
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid?

The IUPAC name of 2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid (CID 155022265) is 2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid?

The canonical SMILES for 2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid is C[C@H](O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](CS)NC(=O)CN)Cc2cn(nn2)CCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CS)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid?

The InChIKey is HCHQEQJQCOGTFO-XTXIHFSQSA-N. The full InChI is InChI=1S/C71H101N23O22S2/c1-35(95)57-67(112)87-49(28-55(99)100)69(114)94-24-8-14-52(94)66(111)83-43(12-6-22-77-71(75)116)60(105)88-51(34-118)65(110)81-42(11-5-21-76-70(74)115)58(103)84-46(26-37-30-78-41-10-4-3-9-40(37)41)62(107)82-45(19-20-53(73)97)61(106)80-44(59(104)86-48(68(113)92(2)32-56(101)102)25-36-15-17-39(96)18-16-36)13-7-23-93-31-38(90-91-93)27-47(63(108)89-57)85-64(109)50(33-117)79-54(98)29-72/h3-4,9-10,15-18,30-31,35,42-52,57,78,95-96,117-118H,5-8,11-14,19-29,32-34,72H2,1-2H3,(H2,73,97)(H,79,98)(H,80,106)(H,81,110)(H,82,107)(H,83,111)(H,84,103)(H,85,109)(H,86,104)(H,87,112)(H,88,105)(H,89,108)(H,99,100)(H,101,102)(H3,74,76,115)(H3,75,77,116)/t35-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51?,52+,57+/m0/s1.

What are the key properties of 2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid?

2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid has a molecular weight of 1692.86 g/mol, XLogP of -8.01, 29 rotatable bonds, 24 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid is sourced from PubChem (CID 155022265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).